[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine

C12H17NO2S — CID 84799841

IUPAC[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccccc1C1CS(=O)(=O)CC1CN
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3
InChIKeyPFKIJOPERUPTIR-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.08
Rot. Bonds2

About [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine

[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 84799841) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID84799841
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccccc1C1CS(=O)(=O)CC1CN
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3
InChIKeyPFKIJOPERUPTIR-UHFFFAOYSA-N
XLogP1.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine 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 [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine (CID 84799841) is [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine is Cc1ccccc1C1CS(=O)(=O)CC1CN.
What is the InChIKey of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is PFKIJOPERUPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-2-3-5-11(9)12-8-16(14,15)7-10(12)6-13/h2-5,10,12H,6-8,13H2,1H3.
What are the key properties of [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine?
[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 239.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 84799841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).