(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one

C25H22FNOS — CID 102017733

IUPAC(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one
SMILESCc1ccc(F)c(N2C(=O)CC[C@@]23SCC3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H22FNOS/c1-18-12-13-21(26)22(16-18)27-23(28)14-15-25(27)24(17-29-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/t25-/m0/s1
InChIKeySOIJZRNXHKNIQT-VWLOTQADSA-N
MW403.52 g/mol
LogP5.69
Rot. Bonds3

About (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one

(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one (PubChem CID 102017733) has the molecular formula C25H22FNOS and a molecular weight of 403.52 g/mol. Its IUPAC name is (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one
PubChem CID102017733
Molecular FormulaC25H22FNOS
Molecular Weight403.52 g/mol
Exact Mass403.14
IUPAC Name(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one
SMILESCc1ccc(F)c(N2C(=O)CC[C@@]23SCC3(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H22FNOS/c1-18-12-13-21(26)22(16-18)27-23(28)14-15-25(27)24(17-29-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/t25-/m0/s1
InChIKeySOIJZRNXHKNIQT-VWLOTQADSA-N
XLogP5.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one with MolForge

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Related Compounds

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2-(4-Tert-butylphenyl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 4519038
2-(4-Tert-butylphenyl)-3-(3-fluorophenyl)-1,3-thiazolidin-4-one
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2-(4-Tert-butylphenyl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 5129441
8-Tert-butyl-4-(3-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 748011
1-(4-Fluorophenyl)-3,3-diphenylpyrrolidine-2,5-dione
CID 129839878
2,4-Diphenyl-6-(p-tolyl)-4a,7a-dihydrothiopyrano[2,3-c]-pyrrole-5,7(4H,6H)-dione
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3-Benzylsulfanyl-1-methyl-3-phenylindol-2-one
CID 102460553
2-(4-Tert-butylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4069964
2-(4-Tert-butylphenyl)-3-(2,4-difluorophenyl)-1,3-thiazolidin-4-one
CID 5043362
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Frequently Asked Questions

What is the IUPAC name of (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one?
The IUPAC name of (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one (CID 102017733) is (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one.
What is the SMILES notation for (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one?
The canonical SMILES for (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one is Cc1ccc(F)c(N2C(=O)CC[C@@]23SCC3(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one?
The InChIKey is SOIJZRNXHKNIQT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22FNOS/c1-18-12-13-21(26)22(16-18)27-23(28)14-15-25(27)24(17-29-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/t25-/m0/s1.
What are the key properties of (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one?
(4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one has a molecular weight of 403.52 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(2-fluoro-5-methylphenyl)-3,3-diphenyl-1-thia-8-azaspiro[3.4]octan-7-one is sourced from PubChem (CID 102017733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).