1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine

C9H16F3NO2S — CID 66204565

IUPAC1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine
SMILESCCCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)3-6-16(14,15)7-4-8/h13H,2-7H2,1H3
InChIKeyPFMUFDYNUXZHOJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.50
Rot. Bonds3

About 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine

1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine (PubChem CID 66204565) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine
PubChem CID66204565
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine
SMILESCCCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)3-6-16(14,15)7-4-8/h13H,2-7H2,1H3
InChIKeyPFMUFDYNUXZHOJ-UHFFFAOYSA-N
XLogP1.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine (CID 66204565) is 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine is CCCNC1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine?
The InChIKey is PFMUFDYNUXZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)3-6-16(14,15)7-4-8/h13H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine?
1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine has a molecular weight of 259.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine is sourced from PubChem (CID 66204565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).