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

C14H16O2S — CID 57135710

IUPAC4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CSc3ccccc3)CCC2O1
InChIInChI=1S/C14H16O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyPJTSLQBCGFRQFC-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.12
Rot. Bonds3

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

4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57135710) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57135710
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CSc3ccccc3)CCC2O1
InChIInChI=1S/C14H16O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyPJTSLQBCGFRQFC-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57135710) is 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1CC2C(CSc3ccccc3)CCC2O1.
What is the InChIKey of 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is PJTSLQBCGFRQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2.
What are the key properties of 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57135710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).