1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine

C11H16N2O3S — CID 81189509

IUPAC1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-2-10(12)8-17(16)7-9-3-5-11(6-4-9)13(14)15/h3-6,10H,2,7-8,12H2,1H3
InChIKeyCKAOUZMBBOEDNH-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.58
Rot. Bonds6

About 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine

1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine (PubChem CID 81189509) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
PubChem CID81189509
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3S/c1-2-10(12)8-17(16)7-9-3-5-11(6-4-9)13(14)15/h3-6,10H,2,7-8,12H2,1H3
InChIKeyCKAOUZMBBOEDNH-UHFFFAOYSA-N
XLogP1.58
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine (CID 81189509) is 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine is CCC(N)CS(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine?
The InChIKey is CKAOUZMBBOEDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-10(12)8-17(16)7-9-3-5-11(6-4-9)13(14)15/h3-6,10H,2,7-8,12H2,1H3.
What are the key properties of 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine?
1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine has a molecular weight of 256.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81189509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).