2-dodecylsulfanylhexanoic acid

C18H36O2S — CID 89266983

IUPAC2-dodecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCSC(CCCC)C(=O)O
InChIInChI=1S/C18H36O2S/c1-3-5-7-8-9-10-11-12-13-14-16-21-17(18(19)20)15-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyJDDSPSYIUBKJAM-UHFFFAOYSA-N
MW316.55 g/mol
LogP6.28
Rot. Bonds16

About 2-dodecylsulfanylhexanoic acid

2-dodecylsulfanylhexanoic acid (PubChem CID 89266983) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is 2-dodecylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-dodecylsulfanylhexanoic acid
PubChem CID89266983
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Name2-dodecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCSC(CCCC)C(=O)O
InChIInChI=1S/C18H36O2S/c1-3-5-7-8-9-10-11-12-13-14-16-21-17(18(19)20)15-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyJDDSPSYIUBKJAM-UHFFFAOYSA-N
XLogP6.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-dodecylsulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexadecylsulfanylhexanoic acid
CID 58722589
2-undecylsulfanylbutanoic acid
CID 175534549
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
2-hexylsulfanyldecanoyl chloride
CID 19027841
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
2-(3-triethoxysilylpropylsulfanyl)hexanoic acid
CID 88876856
2-(disulfanyl)undecanoic acid
CID 141134251

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanylhexanoic acid?
The IUPAC name of 2-dodecylsulfanylhexanoic acid (CID 89266983) is 2-dodecylsulfanylhexanoic acid.
What is the SMILES notation for 2-dodecylsulfanylhexanoic acid?
The canonical SMILES for 2-dodecylsulfanylhexanoic acid is CCCCCCCCCCCCSC(CCCC)C(=O)O.
What is the InChIKey of 2-dodecylsulfanylhexanoic acid?
The InChIKey is JDDSPSYIUBKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-5-7-8-9-10-11-12-13-14-16-21-17(18(19)20)15-6-4-2/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 2-dodecylsulfanylhexanoic acid?
2-dodecylsulfanylhexanoic acid has a molecular weight of 316.55 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanylhexanoic acid is sourced from PubChem (CID 89266983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).