(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C18H17NOS2 — CID 101397903

IUPAC(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H](Sc2ccccc2)[C@]2(c3ccccc3)SCCCN12
InChIInChI=1S/C18H17NOS2/c20-17-16(22-15-10-5-2-6-11-15)18(14-8-3-1-4-9-14)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1
InChIKeyLQXNCYPDQKHHBG-AEFFLSMTSA-N
MW327.47 g/mol
LogP3.98
Rot. Bonds3

About (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 101397903) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID101397903
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H](Sc2ccccc2)[C@]2(c3ccccc3)SCCCN12
InChIInChI=1S/C18H17NOS2/c20-17-16(22-15-10-5-2-6-11-15)18(14-8-3-1-4-9-14)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1
InChIKeyLQXNCYPDQKHHBG-AEFFLSMTSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

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CID 14869288
(3R,4S)-1-tert-butyl-4-phenyl-3-phenylsulfanylazetidin-2-one
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1-Benzyl-3-methyl-3-phenylsulfanylazetidin-2-one
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1-(4-Benzylpiperazin-1-yl)-2-phenyl-2-(phenylsulfanyl)ethanone
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1-Benzyl-4-phenyl-3-(phenylsulfanyl)-2-azetidinone
CID 7314923
(3S,4S)-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 10445093
(3R,4S)-4-phenyl-3-phenylsulfanylazetidin-2-one
CID 13074674
1-Benzyl-6-phenylsulfanylpiperidin-2-one
CID 13977396
(4R)-1-benzyl-4-(4-methylphenyl)sulfanylazetidin-2-one
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(4R)-1-benzhydryl-4-(4-methylphenyl)sulfanylazetidin-2-one
CID 15213602
1-Butyl-5-(4-methylphenylthio)-6-phenylpiperidin-2-one
CID 53263123

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 101397903) is (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is O=C1[C@@H](Sc2ccccc2)[C@]2(c3ccccc3)SCCCN12.
What is the InChIKey of (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is LQXNCYPDQKHHBG-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17NOS2/c20-17-16(22-15-10-5-2-6-11-15)18(14-8-3-1-4-9-14)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1.
What are the key properties of (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 327.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-phenyl-7-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 101397903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).