2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene

C12H15NO3S — CID 66999062

IUPAC2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(S(=O)C2CCCC2)c1
InChIInChI=1S/C12H15NO3S/c1-9-6-7-11(13(14)15)12(8-9)17(16)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyKAPLMKZOZAHCHU-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.95
Rot. Bonds3

About 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene

2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene (PubChem CID 66999062) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene.

Molecular Properties

Compound Name2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene
PubChem CID66999062
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(S(=O)C2CCCC2)c1
InChIInChI=1S/C12H15NO3S/c1-9-6-7-11(13(14)15)12(8-9)17(16)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyKAPLMKZOZAHCHU-UHFFFAOYSA-N
XLogP2.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.95
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 2-cyclopentylsulfinyl-4-methyl-1-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

4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
CID 5311133
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
4-(5-methyl-2-nitrophenoxy)piperidine
CID 20735388
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1,4-dimethyl-2-nitrobenzene
CID 20849377
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene?
The IUPAC name of 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene (CID 66999062) is 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene.
What is the SMILES notation for 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene?
The canonical SMILES for 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(S(=O)C2CCCC2)c1.
What is the InChIKey of 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene?
The InChIKey is KAPLMKZOZAHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-6-7-11(13(14)15)12(8-9)17(16)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene?
2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene has a molecular weight of 253.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene is sourced from PubChem (CID 66999062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).