N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine

C9H16ClNO2S — CID 106437492

IUPACN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
SMILESCC(=CCl)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16ClNO2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyODDVQCNQJSKYPW-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.30
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine

N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine (PubChem CID 106437492) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
PubChem CID106437492
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
SMILESCC(=CCl)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16ClNO2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyODDVQCNQJSKYPW-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-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 N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine (CID 106437492) is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine is CC(=CCl)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine?
The InChIKey is ODDVQCNQJSKYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6,9,11H,2-5,7H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine?
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine has a molecular weight of 237.75 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 106437492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).