7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide

C14H16F3NO2S — CID 115098146

IUPAC7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
SMILESO=S1(=O)c2cc(C(F)(F)F)ccc2NCC12CCCCC2
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-4-5-11-12(8-10)21(19,20)13(9-18-11)6-2-1-3-7-13/h4-5,8,18H,1-3,6-7,9H2
InChIKeyDMTRDAUIKZQSND-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.61
Rot. Bonds

About 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide

7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide (PubChem CID 115098146) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide.

Molecular Properties

Compound Name7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
PubChem CID115098146
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
SMILESO=S1(=O)c2cc(C(F)(F)F)ccc2NCC12CCCCC2
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-4-5-11-12(8-10)21(19,20)13(9-18-11)6-2-1-3-7-13/h4-5,8,18H,1-3,6-7,9H2
InChIKeyDMTRDAUIKZQSND-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide?
The IUPAC name of 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide (CID 115098146) is 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide.
What is the SMILES notation for 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide?
The canonical SMILES for 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide is O=S1(=O)c2cc(C(F)(F)F)ccc2NCC12CCCCC2.
What is the InChIKey of 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide?
The InChIKey is DMTRDAUIKZQSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)10-4-5-11-12(8-10)21(19,20)13(9-18-11)6-2-1-3-7-13/h4-5,8,18H,1-3,6-7,9H2.
What are the key properties of 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide?
7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide has a molecular weight of 319.35 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide is sourced from PubChem (CID 115098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).