2-phenylsulfanylhexanoic acid

C12H16O2S — CID 15555176

IUPAC2-phenylsulfanylhexanoic acid
SMILESCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)
InChIKeyDKRRYMSLPPVGRB-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.42
Rot. Bonds6

About 2-phenylsulfanylhexanoic acid

2-phenylsulfanylhexanoic acid (PubChem CID 15555176) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-phenylsulfanylhexanoic acid
PubChem CID15555176
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-phenylsulfanylhexanoic acid
SMILESCCCCC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O2S/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)
InChIKeyDKRRYMSLPPVGRB-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-phenylsulfanylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylhexanoic acid?
The IUPAC name of 2-phenylsulfanylhexanoic acid (CID 15555176) is 2-phenylsulfanylhexanoic acid.
What is the SMILES notation for 2-phenylsulfanylhexanoic acid?
The canonical SMILES for 2-phenylsulfanylhexanoic acid is CCCCC(Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylsulfanylhexanoic acid?
The InChIKey is DKRRYMSLPPVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-3-9-11(12(13)14)15-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14).
What are the key properties of 2-phenylsulfanylhexanoic acid?
2-phenylsulfanylhexanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylhexanoic acid is sourced from PubChem (CID 15555176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).