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

C5H9F2NO2S — CID 80604656

IUPAC3-(difluoromethyl)-1,1-dioxothiolan-3-amine
SMILESNC1(C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C5H9F2NO2S/c6-4(7)5(8)1-2-11(9,10)3-5/h4H,1-3,8H2
InChIKeyHTUMECRTXZAQGV-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.23
Rot. Bonds1

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

3-(difluoromethyl)-1,1-dioxothiolan-3-amine (PubChem CID 80604656) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-1,1-dioxothiolan-3-amine
PubChem CID80604656
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name3-(difluoromethyl)-1,1-dioxothiolan-3-amine
SMILESNC1(C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C5H9F2NO2S/c6-4(7)5(8)1-2-11(9,10)3-5/h4H,1-3,8H2
InChIKeyHTUMECRTXZAQGV-UHFFFAOYSA-N
XLogP-0.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.23
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-dioxothiolan-3-amine?
The IUPAC name of 3-(difluoromethyl)-1,1-dioxothiolan-3-amine (CID 80604656) is 3-(difluoromethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(difluoromethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(difluoromethyl)-1,1-dioxothiolan-3-amine is NC1(C(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-(difluoromethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is HTUMECRTXZAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2S/c6-4(7)5(8)1-2-11(9,10)3-5/h4H,1-3,8H2.
What are the key properties of 3-(difluoromethyl)-1,1-dioxothiolan-3-amine?
3-(difluoromethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 185.19 g/mol, XLogP of -0.23, 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-dioxothiolan-3-amine is sourced from PubChem (CID 80604656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).