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

C8H14F3NO2S — CID 66206388

IUPACN-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
SMILESCCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14F3NO2S/c1-2-12-7(8(9,10)11)3-5-15(13,14)6-4-7/h12H,2-6H2,1H3
InChIKeyHKTAGOIPMDXGFN-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.11
Rot. Bonds2

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

N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine (PubChem CID 66206388) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine.

Molecular Properties

Compound NameN-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
PubChem CID66206388
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC NameN-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
SMILESCCNC1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14F3NO2S/c1-2-12-7(8(9,10)11)3-5-15(13,14)6-4-7/h12H,2-6H2,1H3
InChIKeyHKTAGOIPMDXGFN-UHFFFAOYSA-N
XLogP1.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The IUPAC name of N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine (CID 66206388) is N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine.
What is the SMILES notation for N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The canonical SMILES for N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine is CCNC1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
The InChIKey is HKTAGOIPMDXGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-2-12-7(8(9,10)11)3-5-15(13,14)6-4-7/h12H,2-6H2,1H3.
What are the key properties of N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine?
N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine has a molecular weight of 245.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine is sourced from PubChem (CID 66206388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).