2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid

C17H14O2S2 — CID 86077820

IUPAC2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C17H14O2S2/c18-17(19)11-20-10-13-6-1-3-7-14(13)16-9-12-5-2-4-8-15(12)21-16/h1-9H,10-11H2,(H,18,19)
InChIKeyHIWFQLYMLNPQND-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.89
Rot. Bonds5

About 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid

2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid (PubChem CID 86077820) has the molecular formula C17H14O2S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid
PubChem CID86077820
Molecular FormulaC17H14O2S2
Molecular Weight314.43 g/mol
Exact Mass314.04
IUPAC Name2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C17H14O2S2/c18-17(19)11-20-10-13-6-1-3-7-14(13)16-9-12-5-2-4-8-15(12)21-16/h1-9H,10-11H2,(H,18,19)
InChIKeyHIWFQLYMLNPQND-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic 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-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid (CID 86077820) is 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1ccccc1-c1cc2ccccc2s1.
What is the InChIKey of 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid?
The InChIKey is HIWFQLYMLNPQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S2/c18-17(19)11-20-10-13-6-1-3-7-14(13)16-9-12-5-2-4-8-15(12)21-16/h1-9H,10-11H2,(H,18,19).
What are the key properties of 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid?
2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzothiophen-2-yl)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 86077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).