2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride

C14H10ClNO3S — CID 58869364

IUPAC2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccccc1C(=O)Cl
InChIInChI=1S/C14H10ClNO3S/c1-9-8-10(16(18)19)6-7-12(9)20-13-5-3-2-4-11(13)14(15)17/h2-8H,1H3
InChIKeyQOPDVASRNKGZPV-UHFFFAOYSA-N
MW307.76 g/mol
LogP4.43
Rot. Bonds4

About 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride

2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride (PubChem CID 58869364) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride.

Molecular Properties

Compound Name2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
PubChem CID58869364
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccccc1C(=O)Cl
InChIInChI=1S/C14H10ClNO3S/c1-9-8-10(16(18)19)6-7-12(9)20-13-5-3-2-4-11(13)14(15)17/h2-8H,1H3
InChIKeyQOPDVASRNKGZPV-UHFFFAOYSA-N
XLogP4.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
3-(2-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 66114364
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride?
The IUPAC name of 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride (CID 58869364) is 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride.
What is the SMILES notation for 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride?
The canonical SMILES for 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride is Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride?
The InChIKey is QOPDVASRNKGZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-9-8-10(16(18)19)6-7-12(9)20-13-5-3-2-4-11(13)14(15)17/h2-8H,1H3.
What are the key properties of 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride?
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride has a molecular weight of 307.76 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride is sourced from PubChem (CID 58869364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).