(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene

C11H15NO2S — CID 25208004

IUPAC(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
SMILESCC(C)C(C[N+](=O)[O-])Sc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-9(2)11(8-12(13)14)15-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyUJKYRDQFKDXLIV-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.08
Rot. Bonds5

About (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene

(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene (PubChem CID 25208004) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
PubChem CID25208004
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
SMILESCC(C)C(C[N+](=O)[O-])Sc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-9(2)11(8-12(13)14)15-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyUJKYRDQFKDXLIV-UHFFFAOYSA-N
XLogP3.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.08
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

[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
CID 132966578
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
3-amino-4-methyl-2-phenylsulfanylpentan-1-ol
CID 114369992
(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal
CID 101495119
1-nitro-4-phenylpentan-2-ol
CID 121216644
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
N-(1-nitrobutan-2-yl)aniline
CID 46867089
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2S,3S)-4-diphenylphosphoryl-3-phenylsulfanylbutan-2-ol
CID 10091303

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene?
The IUPAC name of (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene (CID 25208004) is (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene.
What is the SMILES notation for (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene?
The canonical SMILES for (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene is CC(C)C(C[N+](=O)[O-])Sc1ccccc1.
What is the InChIKey of (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene?
The InChIKey is UJKYRDQFKDXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9(2)11(8-12(13)14)15-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene?
(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene has a molecular weight of 225.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-nitrobutan-2-yl)sulfanylbenzene is sourced from PubChem (CID 25208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).