2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid

C18H18O5S — CID 91880265

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
SMILESCOc1ccc(SCC(=O)c2cccc(CC(=O)O)c2)cc1OC
InChIInChI=1S/C18H18O5S/c1-22-16-7-6-14(10-17(16)23-2)24-11-15(19)13-5-3-4-12(8-13)9-18(20)21/h3-8,10H,9,11H2,1-2H3,(H,20,21)
InChIKeyVUUURELMQAOHRP-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.31
Rot. Bonds8

About 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid

2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid (PubChem CID 91880265) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
PubChem CID91880265
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
SMILESCOc1ccc(SCC(=O)c2cccc(CC(=O)O)c2)cc1OC
InChIInChI=1S/C18H18O5S/c1-22-16-7-6-14(10-17(16)23-2)24-11-15(19)13-5-3-4-12(8-13)9-18(20)21/h3-8,10H,9,11H2,1-2H3,(H,20,21)
InChIKeyVUUURELMQAOHRP-UHFFFAOYSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]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

Related Compounds

2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880247
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
1-[3-(2-methylpropyl)phenyl]-2-phenylsulfanylethanone
CID 116543260
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 28577640
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid (CID 91880265) is 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid is COc1ccc(SCC(=O)c2cccc(CC(=O)O)c2)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid?
The InChIKey is VUUURELMQAOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-22-16-7-6-14(10-17(16)23-2)24-11-15(19)13-5-3-4-12(8-13)9-18(20)21/h3-8,10H,9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid?
2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid has a molecular weight of 346.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid is sourced from PubChem (CID 91880265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).