(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one

C13H14O2S — CID 132547428

IUPAC(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one
SMILESO=C1O[C@H]2CCC[C@H](Sc3ccccc3)[C@@H]12
InChIInChI=1S/C13H14O2S/c14-13-12-10(15-13)7-4-8-11(12)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
InChIKeyFBJCXEOYCWYYTC-SRVKXCTJSA-N
MW234.32 g/mol
LogP2.87
Rot. Bonds2

About (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one

(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one (PubChem CID 132547428) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one
PubChem CID132547428
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one
SMILESO=C1O[C@H]2CCC[C@H](Sc3ccccc3)[C@@H]12
InChIInChI=1S/C13H14O2S/c14-13-12-10(15-13)7-4-8-11(12)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
InChIKeyFBJCXEOYCWYYTC-SRVKXCTJSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
trans-(1R,2R)-2-phenylsulfanylcyclopentan-1-amine
CID 101053357
(2-chlorocyclohexyl)sulfanylbenzene
CID 12568364
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
2-nitro-3-phenylsulfanylcyclohexan-1-ol
CID 580564
(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10713694
(4R,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10618671
(4aR,6R,9aS)-2-phenylsulfanyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-6-carbaldehyde
CID 10402094
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(10R)-10-phenylsulfanylcyclodec-5-en-1-one
CID 827474
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one (CID 132547428) is (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one is O=C1O[C@H]2CCC[C@H](Sc3ccccc3)[C@@H]12.
What is the InChIKey of (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one?
The InChIKey is FBJCXEOYCWYYTC-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H14O2S/c14-13-12-10(15-13)7-4-8-11(12)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1.
What are the key properties of (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one?
(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one has a molecular weight of 234.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 132547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).