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

C13H16ClNO3S — CID 66722525

IUPAC3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
SMILESCCSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-19-7-8(2)15-12(16)11-9(13(17)18)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKNBAMYPHVMUWCZ-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.91
Rot. Bonds6

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

3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid (PubChem CID 66722525) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
PubChem CID66722525
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
SMILESCCSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-19-7-8(2)15-12(16)11-9(13(17)18)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKNBAMYPHVMUWCZ-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722740
3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
CID 11534189
N-(1-ethylsulfanylpropan-2-yl)-2,3-difluorobenzamide
CID 115662280
N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 115662245
3-chloro-1-N-[1-(trimethylsilylmethylsulfanyl)propan-2-yl]benzene-1,2-dicarboxamide
CID 91439213
3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 113498897
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482
N-butan-2-yl-2-chloro-6-trimethylsilylbenzamide
CID 18630255
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 113362656
2-amino-6-chloro-N-hexan-2-ylbenzamide
CID 63660411

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid (CID 66722525) is 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid is CCSCC(C)NC(=O)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
The InChIKey is KNBAMYPHVMUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-19-7-8(2)15-12(16)11-9(13(17)18)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid?
3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid has a molecular weight of 301.80 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 66722525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).