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

C7H12F3NO2S — CID 66206775

IUPACN-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
SMILESCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H12F3NO2S/c1-11-6(7(8,9)10)2-4-14(12,13)5-3-6/h11H,2-5H2,1H3
InChIKeyQNGPRGWIIOKXBM-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.72
Rot. Bonds1

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

N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine (PubChem CID 66206775) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
PubChem CID66206775
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC NameN-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
SMILESCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H12F3NO2S/c1-11-6(7(8,9)10)2-4-14(12,13)5-3-6/h11H,2-5H2,1H3
InChIKeyQNGPRGWIIOKXBM-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The IUPAC name of N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine (CID 66206775) is N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The canonical SMILES for N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine is CNC1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The InChIKey is QNGPRGWIIOKXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-11-6(7(8,9)10)2-4-14(12,13)5-3-6/h11H,2-5H2,1H3.
What are the key properties of N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine has a molecular weight of 231.24 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine is sourced from PubChem (CID 66206775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).