2-phenylsulfanylheptanoic acid

C13H18O2S — CID 57359587

IUPAC2-phenylsulfanylheptanoic acid
SMILESCCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)
InChIKeySOCVTAHOHCINDZ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.81
Rot. Bonds7

About 2-phenylsulfanylheptanoic acid

2-phenylsulfanylheptanoic acid (PubChem CID 57359587) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-phenylsulfanylheptanoic acid.

Molecular Properties

Compound Name2-phenylsulfanylheptanoic acid
PubChem CID57359587
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-phenylsulfanylheptanoic acid
SMILESCCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)
InChIKeySOCVTAHOHCINDZ-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylsulfanylheptanoic 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-phenylsulfanyltetradecanoic acid
CID 15555175
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
methyl 2-phenylsulfanylhexanoate
CID 12957041
2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
CID 18416737
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
3-phenylsulfanylhexan-2-one
CID 11117277
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
pentadecan-3-ylsulfanylbenzene
CID 22237783

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylheptanoic acid?
The IUPAC name of 2-phenylsulfanylheptanoic acid (CID 57359587) is 2-phenylsulfanylheptanoic acid.
What is the SMILES notation for 2-phenylsulfanylheptanoic acid?
The canonical SMILES for 2-phenylsulfanylheptanoic acid is CCCCCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylsulfanylheptanoic acid?
The InChIKey is SOCVTAHOHCINDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15).
What are the key properties of 2-phenylsulfanylheptanoic acid?
2-phenylsulfanylheptanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylheptanoic acid is sourced from PubChem (CID 57359587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).