(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C15H16O2S — CID 44580111

IUPAC(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESO=C1O[C@@H]2CCC=CC[C@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H16O2S/c16-15-14(18-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)17-15/h1-5,7-8,12-14H,6,9-10H2/t12-,13-,14+/m1/s1
InChIKeyOLZXXMPTBVTVGO-MCIONIFRSA-N
MW260.36 g/mol
LogP3.43
Rot. Bonds2

About (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 44580111) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID44580111
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESO=C1O[C@@H]2CCC=CC[C@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H16O2S/c16-15-14(18-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)17-15/h1-5,7-8,12-14H,6,9-10H2/t12-,13-,14+/m1/s1
InChIKeyOLZXXMPTBVTVGO-MCIONIFRSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 44580111) is (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is O=C1O[C@@H]2CCC=CC[C@H]2[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is OLZXXMPTBVTVGO-MCIONIFRSA-N. The full InChI is InChI=1S/C15H16O2S/c16-15-14(18-11-7-3-1-4-8-11)12-9-5-2-6-10-13(12)17-15/h1-5,7-8,12-14H,6,9-10H2/t12-,13-,14+/m1/s1.
What are the key properties of (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 260.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 44580111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).