1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene

C11H15NO2S — CID 134846957

IUPAC1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene
SMILESCSC(CC[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H15NO2S/c1-9-3-5-10(6-4-9)11(15-2)7-8-12(13)14/h3-6,11H,7-8H2,1-2H3
InChIKeyBBIHQWDZBWPBCZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.07
Rot. Bonds5

About 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene

1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene (PubChem CID 134846957) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene
PubChem CID134846957
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene
SMILESCSC(CC[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H15NO2S/c1-9-3-5-10(6-4-9)11(15-2)7-8-12(13)14/h3-6,11H,7-8H2,1-2H3
InChIKeyBBIHQWDZBWPBCZ-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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

1-Acetylthio-1-phenyl-2-nitroethane
CID 281443
1-(Methylsulfanyl)-4-(2-nitroethyl)benzene
CID 102472452
1-Nitro-3-phenylpropane
CID 562333
1-Methyl-4-(1-nitropropan-2-yl)benzene
CID 10986858
Agn-PC-008edy
CID 11402698
S-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101478111
[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
CID 132568471
1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
CID 134952385
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
1-Methyl-4-(1-nitrohexan-2-yl)benzene
CID 100949323
[(E)-2-(nitromethyl)pent-3-enyl]benzene
CID 134966399
1-Methyl-4-(2-nitroethyl)benzene
CID 11228988

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene?
The IUPAC name of 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene (CID 134846957) is 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene.
What is the SMILES notation for 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene?
The canonical SMILES for 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene is CSC(CC[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene?
The InChIKey is BBIHQWDZBWPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9-3-5-10(6-4-9)11(15-2)7-8-12(13)14/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene?
1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene has a molecular weight of 225.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene is sourced from PubChem (CID 134846957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).