4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one

C15H16F3NOS — CID 755881

IUPAC4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCCCC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)11-5-4-6-12(9-11)19-13(20)10-21-14(19)7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2
InChIKeyOPBJTVSQSSJPIH-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.45
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one

4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 755881) has the molecular formula C15H16F3NOS and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID755881
Molecular FormulaC15H16F3NOS
Molecular Weight315.36 g/mol
Exact Mass315.09
IUPAC Name4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one
SMILESO=C1CSC2(CCCCC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)11-5-4-6-12(9-11)19-13(20)10-21-14(19)7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2
InChIKeyOPBJTVSQSSJPIH-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
2-[3-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decane-1,3-dione
CID 11673993
(2S)-1'-(morpholin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816737
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113095
8-(cyclobutanecarbonyl)-4-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112960
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061
2-[4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]acetic acid
CID 115064614
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692
8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882872
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
3-[4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 115064667

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one (CID 755881) is 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one is O=C1CSC2(CCCCC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is OPBJTVSQSSJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NOS/c16-15(17,18)11-5-4-6-12(9-11)19-13(20)10-21-14(19)7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one?
4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 315.36 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 755881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).