2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid

C15H13NO4S — CID 172685097

IUPAC2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c(SCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-10-7-8-12(15(17)18)14(13(10)16(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAXTVHZCFNMLMGJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.89
Rot. Bonds5

About 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid

2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid (PubChem CID 172685097) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
PubChem CID172685097
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c(SCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-10-7-8-12(15(17)18)14(13(10)16(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAXTVHZCFNMLMGJ-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

3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
3-ethenoxy-4-methyl-2-nitrobenzoic acid
CID 90081424
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid
CID 3605856
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid (CID 172685097) is 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid is Cc1ccc(C(=O)O)c(SCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid?
The InChIKey is AXTVHZCFNMLMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10-7-8-12(15(17)18)14(13(10)16(19)20)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid?
2-benzylsulfanyl-4-methyl-3-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-benzylsulfanyl-4-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 172685097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).