3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid

C15H12Cl2O2S — CID 176888132

IUPAC3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
SMILESCc1c(CSc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H12Cl2O2S/c1-9-10(3-2-4-12(9)15(18)19)8-20-14-6-5-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyQYINGUYFQVZHJT-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.29
Rot. Bonds4

About 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid

3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid (PubChem CID 176888132) has the molecular formula C15H12Cl2O2S and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
PubChem CID176888132
Molecular FormulaC15H12Cl2O2S
Molecular Weight327.23 g/mol
Exact Mass325.99
IUPAC Name3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
SMILESCc1c(CSc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H12Cl2O2S/c1-9-10(3-2-4-12(9)15(18)19)8-20-14-6-5-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyQYINGUYFQVZHJT-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
(2,4-dichlorophenyl)-(2-ethylphenyl)methanone
CID 79020257

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid (CID 176888132) is 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid is Cc1c(CSc2ccc(Cl)cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The InChIKey is QYINGUYFQVZHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2S/c1-9-10(3-2-4-12(9)15(18)19)8-20-14-6-5-11(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid has a molecular weight of 327.23 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid is sourced from PubChem (CID 176888132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).