4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid

C12H15NO3S — CID 112555217

IUPAC4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
SMILESCSCCN(C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(7-8-17-2)11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyATSRDHOXVDPFSB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.82
Rot. Bonds5

About 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid

4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid (PubChem CID 112555217) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
PubChem CID112555217
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
SMILESCSCCN(C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(7-8-17-2)11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyATSRDHOXVDPFSB-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656326
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
3-chloro-4-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112698184
3-hydroxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112660294
4-amino-N,3-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112656332
3-chloro-4-iodo-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747389
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301
4-fluoro-N-methyl-N-(2-methylsulfanylethyl)-3-sulfanylbenzamide
CID 107034188
3-amino-4-(dimethylamino)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656319
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
2,6-dichloro-N-methyl-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
CID 112698010
4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
CID 43452627

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid (CID 112555217) is 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid is CSCCN(C)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid?
The InChIKey is ATSRDHOXVDPFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(7-8-17-2)11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid?
4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 112555217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).