(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C14H14O2S — CID 11791477

IUPAC(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](C=C[C@H]2CSc2ccccc2)O1
InChIInChI=1S/C14H14O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1
InChIKeyVPCYGKBASOUCKJ-UHTWSYAYSA-N
MW246.33 g/mol
LogP2.90
Rot. Bonds3

About (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 11791477) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID11791477
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](C=C[C@H]2CSc2ccccc2)O1
InChIInChI=1S/C14H14O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1
InChIKeyVPCYGKBASOUCKJ-UHTWSYAYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 11791477) is (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](C=C[C@H]2CSc2ccccc2)O1.
What is the InChIKey of (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is VPCYGKBASOUCKJ-UHTWSYAYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-14-8-12-10(6-7-13(12)16-14)9-17-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2/t10-,12+,13-/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 246.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11791477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).