2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid

C15H13ClO2S — CID 91876934

IUPAC2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-10-8-11(9-15(17)18)2-7-14(10)19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWEFUJLSMBUXMKL-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.43
Rot. Bonds4

About 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid

2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid (PubChem CID 91876934) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
PubChem CID91876934
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c1-10-8-11(9-15(17)18)2-7-14(10)19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWEFUJLSMBUXMKL-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
1-(4-chlorophenyl)sulfanyl-2,4,5-trimethylbenzene
CID 22947184
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
[4-(4-fluorophenyl)sulfanyl-3-methylphenyl]methanol
CID 63813527
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid (CID 91876934) is 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid?
The InChIKey is WEFUJLSMBUXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-10-8-11(9-15(17)18)2-7-14(10)19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid has a molecular weight of 292.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid is sourced from PubChem (CID 91876934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).