2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene

C13H10BrNO2S — CID 167576876

IUPAC2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
SMILESCc1c(Sc2ccccc2)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H10BrNO2S/c1-9-12(18-10-5-3-2-4-6-10)8-7-11(13(9)14)15(16)17/h2-8H,1H3
InChIKeyGQQURLURNODLHF-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.82
Rot. Bonds3

About 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene

2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene (PubChem CID 167576876) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
PubChem CID167576876
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
SMILESCc1c(Sc2ccccc2)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H10BrNO2S/c1-9-12(18-10-5-3-2-4-6-10)8-7-11(13(9)14)15(16)17/h2-8H,1H3
InChIKeyGQQURLURNODLHF-UHFFFAOYSA-N
XLogP4.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
7-nitro-4-phenylsulfanyl-2,3-dihydroisoindol-1-one
CID 122639139
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
4-(5-bromo-2-nitrophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554481
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene?
The IUPAC name of 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene (CID 167576876) is 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene.
What is the SMILES notation for 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene?
The canonical SMILES for 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene is Cc1c(Sc2ccccc2)ccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene?
The InChIKey is GQQURLURNODLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-9-12(18-10-5-3-2-4-6-10)8-7-11(13(9)14)15(16)17/h2-8H,1H3.
What are the key properties of 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene?
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene has a molecular weight of 324.20 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene is sourced from PubChem (CID 167576876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).