4-(difluoromethyl)-1,1-dioxothian-4-amine

C6H11F2NO2S — CID 80604427

IUPAC4-(difluoromethyl)-1,1-dioxothian-4-amine
SMILESNC1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C6H11F2NO2S/c7-5(8)6(9)1-3-12(10,11)4-2-6/h5H,1-4,9H2
InChIKeyKBSZNPFYQATBNX-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.16
Rot. Bonds1

About 4-(difluoromethyl)-1,1-dioxothian-4-amine

4-(difluoromethyl)-1,1-dioxothian-4-amine (PubChem CID 80604427) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-1,1-dioxothian-4-amine
PubChem CID80604427
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name4-(difluoromethyl)-1,1-dioxothian-4-amine
SMILESNC1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C6H11F2NO2S/c7-5(8)6(9)1-3-12(10,11)4-2-6/h5H,1-4,9H2
InChIKeyKBSZNPFYQATBNX-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 4-(difluoromethyl)-1,1-dioxothian-4-amine?
The IUPAC name of 4-(difluoromethyl)-1,1-dioxothian-4-amine (CID 80604427) is 4-(difluoromethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(difluoromethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(difluoromethyl)-1,1-dioxothian-4-amine is NC1(C(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(difluoromethyl)-1,1-dioxothian-4-amine?
The InChIKey is KBSZNPFYQATBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c7-5(8)6(9)1-3-12(10,11)4-2-6/h5H,1-4,9H2.
What are the key properties of 4-(difluoromethyl)-1,1-dioxothian-4-amine?
4-(difluoromethyl)-1,1-dioxothian-4-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 4-(difluoromethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 80604427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).