4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid

C16H14O3S2 — CID 79228434

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C16H14O3S2/c17-16(18)11-5-7-14(8-6-11)21(19)10-13-9-12-3-1-2-4-15(12)20-13/h1-8,13H,9-10H2,(H,17,18)
InChIKeyHEQIEIALTIDKQM-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.21
Rot. Bonds4

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid (PubChem CID 79228434) has the molecular formula C16H14O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
PubChem CID79228434
Molecular FormulaC16H14O3S2
Molecular Weight318.42 g/mol
Exact Mass318.04
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C16H14O3S2/c17-16(18)11-5-7-14(8-6-11)21(19)10-13-9-12-3-1-2-4-15(12)20-13/h1-8,13H,9-10H2,(H,17,18)
InChIKeyHEQIEIALTIDKQM-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic 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

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-2-fluoroaniline
CID 81191335
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)-5-fluoroaniline
CID 81182682
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
CID 79228450
4-(cyclobutylmethylsulfinyl)benzoic acid
CID 65457922
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777913
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid (CID 79228434) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid is O=C(O)c1ccc(S(=O)CC2Cc3ccccc3S2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid?
The InChIKey is HEQIEIALTIDKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S2/c17-16(18)11-5-7-14(8-6-11)21(19)10-13-9-12-3-1-2-4-15(12)20-13/h1-8,13H,9-10H2,(H,17,18).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid is sourced from PubChem (CID 79228434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).