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Showing NP-Card for Hexyl 3-mercaptobutanoate (NP0338442)

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Record Information
Version2.0
Created at2024-09-11 15:30:03 UTC
Updated at2024-09-11 15:30:03 UTC
NP-MRD IDNP0338442
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexyl 3-mercaptobutanoate
Description Based on a literature review very few articles have been published on Hexyl 3-mercaptobutanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338442 (Hexyl 3-mercaptobutanoate)


  Mrv2104 05262318022D          

 13 12  0  0  0  0            999 V2000
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0338442 (Hexyl 3-mercaptobutanoate)

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3D SDF for NP0338442 (Hexyl 3-mercaptobutanoate)

  Mrv2104 05262318022D          

 13 12  0  0  0  0            999 V2000
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCOC(=O)CC(C)S

> <INCHI_IDENTIFIER>
InChI=1/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3

> <INCHI_KEY>
HDYQKQAKXIPCAP-UHFFFAOYNA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118401058

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.165237030459913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 3-sulfanylbutanoate

> <JCHEM_LOGP>
3.1195158329999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005971465435184

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044733414437967

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.3866

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 3-mercaptobutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338442 (Hexyl 3-mercaptobutanoate)
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PDB for NP0338442 (Hexyl 3-mercaptobutanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      17.242  -3.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.908  -6.105   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      19.909  -3.795   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0338442 (Hexyl 3-mercaptobutanoate)
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SMILES for NP0338442 (Hexyl 3-mercaptobutanoate)
CCCCCCOC(=O)CC(C)S
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INCHI for NP0338442 (Hexyl 3-mercaptobutanoate)
InChI=1/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Hexyl 3-mercaptobutanoic acidGenerator
Chemical FormulaC10H20O2S
Average Mass204.3300 Da
Monoisotopic Mass204.11840 Da
IUPAC Namehexyl 3-sulfanylbutanoate
Traditional Namehexyl 3-mercaptobutanoate
CAS Registry NumberNot Available
SMILES
CCCCCCOC(=O)CC(C)S
InChI Identifier
InChI=1/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3
InChI KeyHDYQKQAKXIPCAP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.12ChemAxon
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.39 m³·mol⁻¹ChemAxon
Polarizability24.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available