N-(2-chlorophenyl)-1,1-dioxothian-4-amine

C11H14ClNO2S — CID 43511535

IUPACN-(2-chlorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-2-4-11(10)13-9-5-7-16(14,15)8-6-9/h1-4,9,13H,5-8H2
InChIKeyNHJVYYMRAHWKOA-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.33
Rot. Bonds2

About N-(2-chlorophenyl)-1,1-dioxothian-4-amine

N-(2-chlorophenyl)-1,1-dioxothian-4-amine (PubChem CID 43511535) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1,1-dioxothian-4-amine
PubChem CID43511535
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC NameN-(2-chlorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-2-4-11(10)13-9-5-7-16(14,15)8-6-9/h1-4,9,13H,5-8H2
InChIKeyNHJVYYMRAHWKOA-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-chlorophenyl)-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-(2-chlorophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-chlorophenyl)-1,1-dioxothian-4-amine (CID 43511535) is N-(2-chlorophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-chlorophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-chlorophenyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-1,1-dioxothian-4-amine?
The InChIKey is NHJVYYMRAHWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-10-3-1-2-4-11(10)13-9-5-7-16(14,15)8-6-9/h1-4,9,13H,5-8H2.
What are the key properties of N-(2-chlorophenyl)-1,1-dioxothian-4-amine?
N-(2-chlorophenyl)-1,1-dioxothian-4-amine has a molecular weight of 259.76 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).