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

C6H11F2NO2S — CID 80605728

IUPAC3-(difluoromethyl)-1,1-dioxothian-3-amine
SMILESNC1(C(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C6H11F2NO2S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h5H,1-4,9H2
InChIKeyZYCNQLINJOFIDH-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.16
Rot. Bonds1

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

3-(difluoromethyl)-1,1-dioxothian-3-amine (PubChem CID 80605728) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-1,1-dioxothian-3-amine
PubChem CID80605728
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name3-(difluoromethyl)-1,1-dioxothian-3-amine
SMILESNC1(C(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C6H11F2NO2S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h5H,1-4,9H2
InChIKeyZYCNQLINJOFIDH-UHFFFAOYSA-N
XLogP0.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(difluoromethyl)-1,1-dioxothian-3-amine (CID 80605728) is 3-(difluoromethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(difluoromethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(difluoromethyl)-1,1-dioxothian-3-amine is NC1(C(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(difluoromethyl)-1,1-dioxothian-3-amine?
The InChIKey is ZYCNQLINJOFIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c7-5(8)6(9)2-1-3-12(10,11)4-6/h5H,1-4,9H2.
What are the key properties of 3-(difluoromethyl)-1,1-dioxothian-3-amine?
3-(difluoromethyl)-1,1-dioxothian-3-amine has a molecular weight of 199.22 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 80605728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).