3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid

C12H14ClNO3S — CID 66722740

IUPAC3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
SMILESCSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMJTVKFLTKSBAMJ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.52
Rot. Bonds5

About 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid

3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid (PubChem CID 66722740) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
PubChem CID66722740
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
SMILESCSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMJTVKFLTKSBAMJ-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722525
3-bromo-2-chloro-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103990835
lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate
CID 69464715
3-chloro-1-N-[1-(trimethylsilylmethylsulfanyl)propan-2-yl]benzene-1,2-dicarboxamide
CID 91439213
N-butan-2-yl-2-chloro-6-trimethylsilylbenzamide
CID 18630255
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-methoxy-N-[(2S)-1-methylsulfanylpropan-2-yl]benzamide
CID 58370506
3-chlorophthalic acid;phthalic acid
CID 174649164
N-[1-(benzhydrylcarbamoylamino)propan-2-yl]-2,6-dichlorobenzamide
CID 139505626
3-chloro-6-(methylamino)-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113473020
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid (CID 66722740) is 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid is CSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The InChIKey is MJTVKFLTKSBAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid has a molecular weight of 287.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 66722740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).