3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine

C15H20ClNO2S — CID 81039527

IUPAC3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCCC1CNC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c16-15-6-2-1-5-14(15)11-8-12(9-11)17-10-13-4-3-7-20(13,18)19/h1-2,5-6,11-13,17H,3-4,7-10H2
InChIKeyNOCSQBDMDZEJDZ-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.75
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine

3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine (PubChem CID 81039527) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
PubChem CID81039527
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine
SMILESO=S1(=O)CCCC1CNC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c16-15-6-2-1-5-14(15)11-8-12(9-11)17-10-13-4-3-7-20(13,18)19/h1-2,5-6,11-13,17H,3-4,7-10H2
InChIKeyNOCSQBDMDZEJDZ-UHFFFAOYSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-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 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine (CID 81039527) is 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine is O=S1(=O)CCCC1CNC1CC(c2ccccc2Cl)C1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
The InChIKey is NOCSQBDMDZEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-15-6-2-1-5-14(15)11-8-12(9-11)17-10-13-4-3-7-20(13,18)19/h1-2,5-6,11-13,17H,3-4,7-10H2.
What are the key properties of 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine?
3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine has a molecular weight of 313.85 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 81039527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).