2-hexadecylsulfanylhexanoic acid

C22H44O2S — CID 58722589

IUPAC2-hexadecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCCCCCSC(CCCC)C(=O)O
InChIInChI=1S/C22H44O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21(22(23)24)19-6-4-2/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyYUQWLLUUBSVZIF-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.84
Rot. Bonds20

About 2-hexadecylsulfanylhexanoic acid

2-hexadecylsulfanylhexanoic acid (PubChem CID 58722589) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 2-hexadecylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-hexadecylsulfanylhexanoic acid
PubChem CID58722589
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Name2-hexadecylsulfanylhexanoic acid
SMILESCCCCCCCCCCCCCCCCSC(CCCC)C(=O)O
InChIInChI=1S/C22H44O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21(22(23)24)19-6-4-2/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyYUQWLLUUBSVZIF-UHFFFAOYSA-N
XLogP7.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexadecylsulfanylhexanoic 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-dodecylsulfanylhexanoic acid
CID 89266983
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-hexadecylsulfanylhexanoic acid?
The IUPAC name of 2-hexadecylsulfanylhexanoic acid (CID 58722589) is 2-hexadecylsulfanylhexanoic acid.
What is the SMILES notation for 2-hexadecylsulfanylhexanoic acid?
The canonical SMILES for 2-hexadecylsulfanylhexanoic acid is CCCCCCCCCCCCCCCCSC(CCCC)C(=O)O.
What is the InChIKey of 2-hexadecylsulfanylhexanoic acid?
The InChIKey is YUQWLLUUBSVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21(22(23)24)19-6-4-2/h21H,3-20H2,1-2H3,(H,23,24).
What are the key properties of 2-hexadecylsulfanylhexanoic acid?
2-hexadecylsulfanylhexanoic acid has a molecular weight of 372.66 g/mol, XLogP of 7.84, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfanylhexanoic acid is sourced from PubChem (CID 58722589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).