2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene

C10H12BrNO2S — CID 67571058

IUPAC2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene
SMILESCSc1ccc([N+](=O)[O-])c(C(C)C)c1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(2)9-7(12(13)14)4-5-8(15-3)10(9)11/h4-6H,1-3H3
InChIKeySRSUVBLKDIUAJC-UHFFFAOYSA-N
MW290.18 g/mol
LogP4.20
Rot. Bonds3

About 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene

2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene (PubChem CID 67571058) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene.

Molecular Properties

Compound Name2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene
PubChem CID67571058
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene
SMILESCSc1ccc([N+](=O)[O-])c(C(C)C)c1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(2)9-7(12(13)14)4-5-8(15-3)10(9)11/h4-6H,1-3H3
InChIKeySRSUVBLKDIUAJC-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 54.20
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

[4-nitro-2,3-di(propan-2-yl)phenyl]phosphonic acid
CID 67254159
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
5-methylsulfanyl-8-nitroquinoline
CID 75480915
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
6-bromo-2-fluoro-3-nitropyridine
CID 119085951
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene?
The IUPAC name of 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene (CID 67571058) is 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene.
What is the SMILES notation for 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene?
The canonical SMILES for 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene is CSc1ccc([N+](=O)[O-])c(C(C)C)c1Br.
What is the InChIKey of 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene?
The InChIKey is SRSUVBLKDIUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-6(2)9-7(12(13)14)4-5-8(15-3)10(9)11/h4-6H,1-3H3.
What are the key properties of 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene?
2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene has a molecular weight of 290.18 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylsulfanyl-4-nitro-3-propan-2-ylbenzene is sourced from PubChem (CID 67571058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).