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Showing NP-Card for 3-Sulfanylbutan-1-ol (NP0083786)

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Record Information
Version2.0
Created at2022-04-29 04:43:25 UTC
Updated at2022-04-29 04:43:25 UTC
NP-MRD IDNP0083786
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Sulfanylbutan-1-ol
Description3-Sulfanylbutan-1-ol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Sulfanylbutan-1-ol is found in Durio zibethinus . 3-Sulfanylbutan-1-ol was first documented in 2004 (PMID: 17191898). Based on a literature review a small amount of articles have been published on 3-sulfanylbutan-1-ol (PMID: 17249683) (PMID: 20103162) (PMID: 31659900) (PMID: 17488024).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083786 (3-Sulfanylbutan-1-ol)


  Mrv1652304292206432D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0083786 (3-Sulfanylbutan-1-ol)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5487   -0.2667   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.3421    0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5692    1.9398    0.7760 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    0.5151    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.7496   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -0.4066   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.0385   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.3934   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.1288   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -0.3314    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    1.9436    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    1.1987   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.9822    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.4475    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -1.2883   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.2053   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  1
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for NP0083786 (3-Sulfanylbutan-1-ol)


  Mrv1652304292206432D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
PHRRYVOQWOVNLF-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.18

> <EXACT_MASS>
106.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89622336240111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutan-1-ol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.41544711466666656

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.002974938849853

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074416797647624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.388041099787758

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.9156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083786 (3-Sulfanylbutan-1-ol)

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PDB for NP0083786 (3-Sulfanylbutan-1-ol)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0083786 (3-Sulfanylbutan-1-ol)
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SMILES for NP0083786 (3-Sulfanylbutan-1-ol)
CC(S)CCO
Download
INCHI for NP0083786 (3-Sulfanylbutan-1-ol)
InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
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View in JSmol
Synonyms
ValueSource
3-Sulphanylbutan-1-olGenerator
Chemical FormulaC4H10OS
Average Mass106.1800 Da
Monoisotopic Mass106.04524 Da
IUPAC Name3-sulfanylbutan-1-ol
Traditional Name3-sulfanylbutan-1-ol
CAS Registry NumberNot Available
SMILES
CC(S)CCO
InChI Identifier
InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyPHRRYVOQWOVNLF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Durio zibethinusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiols  
Sub ClassAlkylthiols  
Direct ParentAlkylthiols  
Alternative Parents
Substituents
  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.81ALOGPS
logP0.42ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.92 m³·mol⁻¹ChemAxon
Polarizability11.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052697  
Chemspider ID4936231  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430893  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Natsch A, Schmid J, Flachsmann F: Identification of odoriferous sulfanylalkanols in human axilla secretions and their formation through cleavage of cysteine precursors by a C-S lyase isolated from axilla bacteria. Chem Biodivers. 2004 Jul;1(7):1058-72. doi: 10.1002/cbdv.200490079. [PubMed:17191898  ] 
  2. Sarrazin E, Shinkaruk S, Tominaga T, Bennetau B, Frerot E, Dubourdieu D: Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: identification and quantification of new sulfanyl alcohols. J Agric Food Chem. 2007 Feb 21;55(4):1437-44. doi: 10.1021/jf062582v. Epub 2007 Jan 24. [PubMed:17249683  ] 
  3. Thibon C, Shinkaruk S, Jourdes M, Bennetau B, Dubourdieu D, Tominaga T: Aromatic potential of botrytized white wine grapes: identification and quantification of new cysteine-S-conjugate flavor precursors. Anal Chim Acta. 2010 Feb 15;660(1-2):190-6. doi: 10.1016/j.aca.2009.10.018. Epub  2009 Oct 17. [PubMed:20103162  ] 
  4. Chenot C, Briffoz L, Lomartire A, Collin S: Occurrence of Ehrlich-Derived and Varietal Polyfunctional Thiols in Belgian White Wines Made from Chardonnay and Solaris Grapes. J Agric Food Chem. 2020 Sep 23;68(38):10310-10317. doi: 10.1021/acs.jafc.9b05478. Epub 2019 Nov 13. [PubMed:31659900  ] 
  5. Starkenmann C, Niclass Y, Escher S: Volatile organic sulfur-containing constituents in Poncirus trifoliata (L.) Raf. (Rutaceae). J Agric Food Chem. 2007 May 30;55(11):4511-7. doi: 10.1021/jf063453h. Epub 2007 May 8. [PubMed:17488024  ]