8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one

C15H16F3NOS — CID 115099873

IUPAC8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2SCC12CCCCC2
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)10-4-5-11-12(8-10)21-9-14(13(20)19-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,19,20)
InChIKeyXJQOCRFKOIDBQJ-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.70
Rot. Bonds

About 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one

8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one (PubChem CID 115099873) has the molecular formula C15H16F3NOS and a molecular weight of 315.36 g/mol. Its IUPAC name is 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
PubChem CID115099873
Molecular FormulaC15H16F3NOS
Molecular Weight315.36 g/mol
Exact Mass315.09
IUPAC Name8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2SCC12CCCCC2
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)10-4-5-11-12(8-10)21-9-14(13(20)19-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,19,20)
InChIKeyXJQOCRFKOIDBQJ-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097759
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099822
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
CID 115502337
6-tert-butylspiro[1,4-dihydroquinoline-3,1'-cyclobutane]-2-one
CID 166091333
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
CID 115098146

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one (CID 115099873) is 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one is O=C1Nc2ccc(C(F)(F)F)cc2SCC12CCCCC2.
What is the InChIKey of 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The InChIKey is XJQOCRFKOIDBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NOS/c16-15(17,18)10-4-5-11-12(8-10)21-9-14(13(20)19-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,19,20).
What are the key properties of 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one has a molecular weight of 315.36 g/mol, XLogP of 4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 115099873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).