4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene

C11H14BrNO2S — CID 107754014

IUPAC4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
SMILESCC(C)C(C)Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO2S/c1-7(2)8(3)16-11-5-4-9(12)6-10(11)13(14)15/h4-8H,1-3H3
InChIKeyPJTFGKPZFIOCBJ-UHFFFAOYSA-N
MW304.21 g/mol
LogP4.49
Rot. Bonds4

About 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene

4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene (PubChem CID 107754014) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
PubChem CID107754014
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
SMILESCC(C)C(C)Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrNO2S/c1-7(2)8(3)16-11-5-4-9(12)6-10(11)13(14)15/h4-8H,1-3H3
InChIKeyPJTFGKPZFIOCBJ-UHFFFAOYSA-N
XLogP4.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 54.49
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'}

Analyze 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene 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-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
CID 103846683
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene (CID 107754014) is 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene is CC(C)C(C)Sc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene?
The InChIKey is PJTFGKPZFIOCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7(2)8(3)16-11-5-4-9(12)6-10(11)13(14)15/h4-8H,1-3H3.
What are the key properties of 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene?
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene has a molecular weight of 304.21 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene is sourced from PubChem (CID 107754014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).