2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid

C15H13NO4S — CID 104825186

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1ccc(SCc2cccc([N+](=O)[O-])c2C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-10-5-7-12(8-6-10)21-9-11-3-2-4-13(16(19)20)14(11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDVRYRBHBOOYOPO-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.89
Rot. Bonds5

About 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 104825186) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID104825186
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1ccc(SCc2cccc([N+](=O)[O-])c2C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-10-5-7-12(8-6-10)21-9-11-3-2-4-13(16(19)20)14(11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDVRYRBHBOOYOPO-UHFFFAOYSA-N
XLogP3.89
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid (CID 104825186) is 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid is Cc1ccc(SCc2cccc([N+](=O)[O-])c2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is DVRYRBHBOOYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10-5-7-12(8-6-10)21-9-11-3-2-4-13(16(19)20)14(11)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).