3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid

C12H15ClO2S — CID 106861575

IUPAC3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCc1ccc(CSCC(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-8-3-4-10(11(13)5-8)7-16-6-9(2)12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyMRBNRPQIBPZFJO-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.60
Rot. Bonds5

About 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid

3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 106861575) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID106861575
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCc1ccc(CSCC(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-8-3-4-10(11(13)5-8)7-16-6-9(2)12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyMRBNRPQIBPZFJO-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
2-[(2-chloro-4-methylphenyl)methylsulfanyl]propan-1-ol
CID 106865510
1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 106864070
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid (CID 106861575) is 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid is Cc1ccc(CSCC(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is MRBNRPQIBPZFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-8-3-4-10(11(13)5-8)7-16-6-9(2)12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 258.77 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 106861575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).