3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine

C8H15F2NO2S — CID 80605051

IUPAC3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine
SMILESCCNC1(C(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H15F2NO2S/c1-2-11-8(7(9)10)4-3-5-14(12,13)6-8/h7,11H,2-6H2,1H3
InChIKeyHKKAMQYYYRZTHT-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.81
Rot. Bonds3

About 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine

3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine (PubChem CID 80605051) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine
PubChem CID80605051
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine
SMILESCCNC1(C(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H15F2NO2S/c1-2-11-8(7(9)10)4-3-5-14(12,13)6-8/h7,11H,2-6H2,1H3
InChIKeyHKKAMQYYYRZTHT-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-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 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine?
The IUPAC name of 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine (CID 80605051) is 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine is CCNC1(C(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine?
The InChIKey is HKKAMQYYYRZTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-2-11-8(7(9)10)4-3-5-14(12,13)6-8/h7,11H,2-6H2,1H3.
What are the key properties of 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine?
3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine has a molecular weight of 227.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine is sourced from PubChem (CID 80605051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).