2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid

C16H15NO3S — CID 62510654

IUPAC2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-10-3-8-15(14(9-10)16(19)20)21-13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyNDAMOKRNVVTMOQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid

2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid (PubChem CID 62510654) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
PubChem CID62510654
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-10-3-8-15(14(9-10)16(19)20)21-13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyNDAMOKRNVVTMOQ-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
N-(4-methylphenyl)acetamide
CID 7684
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 60567516
N-[4-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]phenyl]acetamide
CID 81042138
N-[4-(4-chloro-2-formylphenyl)sulfanylphenyl]acetamide
CID 114863624
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]cyclopropanecarboxamide
CID 7925847
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
N-[4-(3-amino-4-methylphenyl)sulfanylphenyl]acetamide
CID 62910785
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
CID 8679323
(2S)-N-(4-acetamidophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458509

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid (CID 62510654) is 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid is CC(=O)Nc1ccc(Sc2ccc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid?
The InChIKey is NDAMOKRNVVTMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-3-8-15(14(9-10)16(19)20)21-13-6-4-12(5-7-13)17-11(2)18/h3-9H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid?
2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid is sourced from PubChem (CID 62510654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).