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Showing NP-Card for 3-Sulfanyl-4-methylpentan-1-ol (NP0083785)

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Record Information
Version2.0
Created at2022-04-29 04:43:23 UTC
Updated at2022-04-29 04:43:23 UTC
NP-MRD IDNP0083785
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Sulfanyl-4-methylpentan-1-ol
DescriptionACMC-20m0va 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-Sulfanyl-4-methylpentan-1-ol is found in Humulus lupulus . Based on a literature review very few articles have been published on ACMC-20m0va.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)


  Mrv1652304292206432D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.1079   -0.8510    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.0789    0.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4670    1.1427   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.7553   -0.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6293   -2.0500    0.8561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.0452   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.8347    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.5619   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -1.5037   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.1709    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.4440    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.5062    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.7291   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    1.4325   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    2.0466   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -1.2495   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -3.3093    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.7339   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.6022   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.2158    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    1.6040    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.0044   -0.6575 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
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3D SDF for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)


  Mrv1652304292206432D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(S)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-5(2)6(8)3-4-7/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
MLJMCHJDQWBUNO-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.076536245

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.664555548737571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-3-sulfanylpentan-1-ol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.302942336

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.002010123788253

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.02319121962102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.388470902986235

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.9112

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3-sulfanylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)

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PDB for NP0083785 (3-Sulfanyl-4-methylpentan-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      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       3.644   3.644   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977  -0.206   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    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)
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SMILES for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)
CC(C)C(S)CCO
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INCHI for NP0083785 (3-Sulfanyl-4-methylpentan-1-ol)
InChI=1S/C6H14OS/c1-5(2)6(8)3-4-7/h5-8H,3-4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14OS
Average Mass134.2400 Da
Monoisotopic Mass134.07654 Da
IUPAC Name4-methyl-3-sulfanylpentan-1-ol
Traditional Name4-methyl-3-sulfanylpentan-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C(S)CCO
InChI Identifier
InChI=1S/C6H14OS/c1-5(2)6(8)3-4-7/h5-8H,3-4H2,1-2H3
InChI KeyMLJMCHJDQWBUNO-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
Humulus lupulusPlant
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
logP1.9ALOGPS
logP1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability15.66 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 IDC00052696  
Chemspider ID28713478  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13357711  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available