1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid

C14H15ClO2S — CID 117454686

IUPAC1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SC3CC3)c(Cl)c2)CCC1
InChIInChI=1S/C14H15ClO2S/c15-11-8-9(14(13(16)17)6-1-7-14)2-5-12(11)18-10-3-4-10/h2,5,8,10H,1,3-4,6-7H2,(H,16,17)
InChIKeyPZCJJGDJRNEIOO-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.10
Rot. Bonds4

About 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid

1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117454686) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117454686
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Name1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SC3CC3)c(Cl)c2)CCC1
InChIInChI=1S/C14H15ClO2S/c15-11-8-9(14(13(16)17)6-1-7-14)2-5-12(11)18-10-3-4-10/h2,5,8,10H,1,3-4,6-7H2,(H,16,17)
InChIKeyPZCJJGDJRNEIOO-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic 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

1-(3-chloro-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117430133
1-(4-cyclopropylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117410996
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103
[1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclopropyl]methanamine
CID 117388041
1-(3-chloro-4-piperidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117474090
1-(3-chloro-4-cyclopentyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117493650
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
1-(3-hydroxy-4-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117384299
4-(3,4-dichlorophenyl)oxane-4-carboxylic acid
CID 43164279
1-(4-tert-butyl-3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 105424422
1-(3,4-dichlorophenyl)cyclobutane-1-carbohydrazide
CID 116844354

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid (CID 117454686) is 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(SC3CC3)c(Cl)c2)CCC1.
What is the InChIKey of 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is PZCJJGDJRNEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2S/c15-11-8-9(14(13(16)17)6-1-7-14)2-5-12(11)18-10-3-4-10/h2,5,8,10H,1,3-4,6-7H2,(H,16,17).
What are the key properties of 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid?
1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 282.79 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyclopropylsulfanylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117454686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).