2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C13H14ClNO3S — CID 120976871

IUPAC2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCSc1ccc(NC(=O)C2CCC2C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO3S/c1-19-11-5-2-7(6-10(11)14)15-12(16)8-3-4-9(8)13(17)18/h2,5-6,8-9H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyBLRQKQMLQRVGHV-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976871) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976871
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCSc1ccc(NC(=O)C2CCC2C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO3S/c1-19-11-5-2-7(6-10(11)14)15-12(16)8-3-4-9(8)13(17)18/h2,5-6,8-9H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyBLRQKQMLQRVGHV-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 119317112
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977324
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
N-(3-chloro-4-methylsulfanylphenyl)-5-ethyloxolane-2-carboxamide
CID 71854968
2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
(2S)-2-amino-N-(3-chloro-4-methylsulfanylphenyl)propanamide
CID 119317108
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-chloro-4-methylsulfanylphenyl)acetamide;hydrochloride
CID 119772458
N-(3-chloro-4-methylsulfanylphenyl)morpholine-2-carboxamide;hydrochloride
CID 119772470
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 71864855

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120976871) is 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is CSc1ccc(NC(=O)C2CCC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BLRQKQMLQRVGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-19-11-5-2-7(6-10(11)14)15-12(16)8-3-4-9(8)13(17)18/h2,5-6,8-9H,3-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).