3-(trifluoromethyl)-1,4-thiazepane

C6H10F3NS — CID 66219998

IUPAC3-(trifluoromethyl)-1,4-thiazepane
SMILESFC(F)(F)C1CSCCCN1
InChIInChI=1S/C6H10F3NS/c7-6(8,9)5-4-11-3-1-2-10-5/h5,10H,1-4H2
InChIKeyTWDUPYSXQSNHGB-UHFFFAOYSA-N
MW185.21 g/mol
LogP1.64
Rot. Bonds

About 3-(trifluoromethyl)-1,4-thiazepane

3-(trifluoromethyl)-1,4-thiazepane (PubChem CID 66219998) has the molecular formula C6H10F3NS and a molecular weight of 185.21 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,4-thiazepane
PubChem CID66219998
Molecular FormulaC6H10F3NS
Molecular Weight185.21 g/mol
Exact Mass185.05
IUPAC Name3-(trifluoromethyl)-1,4-thiazepane
SMILESFC(F)(F)C1CSCCCN1
InChIInChI=1S/C6H10F3NS/c7-6(8,9)5-4-11-3-1-2-10-5/h5,10H,1-4H2
InChIKeyTWDUPYSXQSNHGB-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,4-thiazepane?
The IUPAC name of 3-(trifluoromethyl)-1,4-thiazepane (CID 66219998) is 3-(trifluoromethyl)-1,4-thiazepane.
What is the SMILES notation for 3-(trifluoromethyl)-1,4-thiazepane?
The canonical SMILES for 3-(trifluoromethyl)-1,4-thiazepane is FC(F)(F)C1CSCCCN1.
What is the InChIKey of 3-(trifluoromethyl)-1,4-thiazepane?
The InChIKey is TWDUPYSXQSNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NS/c7-6(8,9)5-4-11-3-1-2-10-5/h5,10H,1-4H2.
What are the key properties of 3-(trifluoromethyl)-1,4-thiazepane?
3-(trifluoromethyl)-1,4-thiazepane has a molecular weight of 185.21 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,4-thiazepane is sourced from PubChem (CID 66219998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).