(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one

C17H17NO2S — CID 139064743

IUPAC(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one
SMILESO=C1N=[S@](c2ccccc2)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C17H17NO2S/c19-17-18-21(16-9-5-2-6-10-16)13-15(20-17)12-11-14-7-3-1-4-8-14/h1-10,15H,11-13H2/t15-,21-/m0/s1
InChIKeyAIUDZEXISGJTFJ-BTYIYWSLSA-N
MW299.40 g/mol
LogP4.00
Rot. Bonds4

About (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one

(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one (PubChem CID 139064743) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one.

Molecular Properties

Compound Name(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one
PubChem CID139064743
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one
SMILESO=C1N=[S@](c2ccccc2)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C17H17NO2S/c19-17-18-21(16-9-5-2-6-10-16)13-15(20-17)12-11-14-7-3-1-4-8-14/h1-10,15H,11-13H2/t15-,21-/m0/s1
InChIKeyAIUDZEXISGJTFJ-BTYIYWSLSA-N
XLogP4.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one with MolForge

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Related Compounds

(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055
ethyl N-(dibenzyl-lambda4-sulfanylidene)carbamate
CID 12684742
(2-Phenyl-2-phenylsulfanylethyl) acetate
CID 91300122
(Rs)-1-phenylpropan-2-yl 2-(phenylthio)acetate
CID 169502453
tert-butyl (NZ)-N-[benzyl(phenyl)-lambda4-sulfanylidene]carbamate
CID 10686832
[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
CID 10872755
[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
CID 11058467
[(Z,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
CID 11728774
[4-(2-benzylsulfanylethyl)-3-(5-phenylpentyl)cyclohex-2-en-1-yl] N,N-dichlorocarbamate
CID 88379778
Benzyl-[7-(oxan-2-yl)heptyl]-phenylsulfanium
CID 88679225
3-(4-Phenylsulfanylphenyl)propyl formate
CID 140941126

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one?
The IUPAC name of (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one (CID 139064743) is (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one.
What is the SMILES notation for (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one?
The canonical SMILES for (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one is O=C1N=[S@](c2ccccc2)C[C@H](CCc2ccccc2)O1.
What is the InChIKey of (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one?
The InChIKey is AIUDZEXISGJTFJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17-18-21(16-9-5-2-6-10-16)13-15(20-17)12-11-14-7-3-1-4-8-14/h1-10,15H,11-13H2/t15-,21-/m0/s1.
What are the key properties of (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one?
(4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one has a molecular weight of 299.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-phenyl-6-(2-phenylethyl)-1-oxa-4λ4-thia-3-azacyclohex-3-en-2-one is sourced from PubChem (CID 139064743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).