(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C13H14O2S — CID 10037020

IUPAC(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
InChIInChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
InChIKeyLHVRINJTNXVOIY-SDDRHHMPSA-N
MW234.32 g/mol
LogP2.87
Rot. Bonds2

About (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 10037020) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID10037020
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
InChIInChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
InChIKeyLHVRINJTNXVOIY-SDDRHHMPSA-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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 10037020) is (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1.
What is the InChIKey of (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is LHVRINJTNXVOIY-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)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 (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-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 (3R,3aS,6aS)-3-phenylsulfanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 10037020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).