2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid

C14H19NO3S — CID 112657921

IUPAC2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
SMILESCCC(CSC)N(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-10(9-19-3)15(2)13(16)11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyYRWPFTPGXCAYET-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.60
Rot. Bonds6

About 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid

2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid (PubChem CID 112657921) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
PubChem CID112657921
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
SMILESCCC(CSC)N(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-10(9-19-3)15(2)13(16)11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyYRWPFTPGXCAYET-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Carboxymethyl-N-cyclopentyl-phthalamic acid
CID 44340905
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
2-{[(Methylsulfinyl)methyl]carbamoyl}benzoic acid
CID 138394773
2-(Methylsulfanylmethylcarbamoyl)benzoic acid
CID 139597069
2-{[(2-Methylbenzyl)amino]carbonyl}benzoic acid
CID 7315336
(4R)-3-(2-aminoacetyl)-2-(2-carboxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53248661
O-(Piperidinocarbonyl)-benzoic acid
CID 30108
2-((Bis(1-methylethyl)amino)carbonyl)benzoic acid
CID 209756
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
2-(Dimethylcarbamoyl)benzoic acid
CID 348589
2-(((2-Ethylhexyl)methylamino)carbonyl)benzoic acid
CID 15800895
Benzoic acid, 2-[(dioctadecylamino)carbonyl]-
CID 12011835

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid (CID 112657921) is 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid is CCC(CSC)N(C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
The InChIKey is YRWPFTPGXCAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10(9-19-3)15(2)13(16)11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid?
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 112657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).