1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

C12H13ClO2S — CID 117395420

IUPAC1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(Cl)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H13ClO2S/c1-16-8-3-4-10(13)9(7-8)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyNAULZNFEYYJBOI-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.57
Rot. Bonds3

About 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid

1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117395420) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117395420
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESCSc1ccc(Cl)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H13ClO2S/c1-16-8-3-4-10(13)9(7-8)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyNAULZNFEYYJBOI-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-5-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 117322078
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(2,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 83711945
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-(2-chlorophenyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 110439401
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 117395420) is 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is CSc1ccc(Cl)c(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is NAULZNFEYYJBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-16-8-3-4-10(13)9(7-8)12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 256.75 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117395420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).