5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine

C12H16N2O2S — CID 79941551

IUPAC5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
SMILESCC1CC(NCc2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C12H16N2O2S/c1-9-6-11(8-17-9)13-7-10-2-4-12(5-3-10)14(15)16/h2-5,9,11,13H,6-8H2,1H3
InChIKeyYPJFWJBRCUNIPY-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.58
Rot. Bonds4

About 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine

5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine (PubChem CID 79941551) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
PubChem CID79941551
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
SMILESCC1CC(NCc2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C12H16N2O2S/c1-9-6-11(8-17-9)13-7-10-2-4-12(5-3-10)14(15)16/h2-5,9,11,13H,6-8H2,1H3
InChIKeyYPJFWJBRCUNIPY-UHFFFAOYSA-N
XLogP2.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.58
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 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-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 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine?
The IUPAC name of 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine (CID 79941551) is 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine?
The canonical SMILES for 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine is CC1CC(NCc2ccc([N+](=O)[O-])cc2)CS1.
What is the InChIKey of 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine?
The InChIKey is YPJFWJBRCUNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-6-11(8-17-9)13-7-10-2-4-12(5-3-10)14(15)16/h2-5,9,11,13H,6-8H2,1H3.
What are the key properties of 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine?
5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine has a molecular weight of 252.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 79941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).