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

C7H13F2NO2S — CID 80604202

IUPAC4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine
SMILESCNC1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13F2NO2S/c1-10-7(6(8)9)2-4-13(11,12)5-3-7/h6,10H,2-5H2,1H3
InChIKeyITLBQWJCABBUDS-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.42
Rot. Bonds2

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

4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine (PubChem CID 80604202) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine
PubChem CID80604202
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine
SMILESCNC1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13F2NO2S/c1-10-7(6(8)9)2-4-13(11,12)5-3-7/h6,10H,2-5H2,1H3
InChIKeyITLBQWJCABBUDS-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine (CID 80604202) is 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine is CNC1(C(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is ITLBQWJCABBUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c1-10-7(6(8)9)2-4-13(11,12)5-3-7/h6,10H,2-5H2,1H3.
What are the key properties of 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine?
4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 213.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 80604202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).