6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide

C7H12F3NO2S — CID 66225965

IUPAC6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C7H12F3NO2S/c1-5-2-11-6(7(8,9)10)4-14(12,13)3-5/h5-6,11H,2-4H2,1H3
InChIKeyLPJAZSBERCMIAF-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.57
Rot. Bonds

About 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide

6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66225965) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66225965
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C7H12F3NO2S/c1-5-2-11-6(7(8,9)10)4-14(12,13)3-5/h5-6,11H,2-4H2,1H3
InChIKeyLPJAZSBERCMIAF-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide (CID 66225965) is 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide is CC1CNC(C(F)(F)F)CS(=O)(=O)C1.
What is the InChIKey of 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is LPJAZSBERCMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5-2-11-6(7(8,9)10)4-14(12,13)3-5/h5-6,11H,2-4H2,1H3.
What are the key properties of 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide?
6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 231.24 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66225965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).