(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

C14H16O3S — CID 59943995

IUPAC(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCC[C@H]1OC(Sc2ccccc2)C2OC(=O)C[C@@H]21
InChIInChI=1S/C14H16O3S/c1-2-11-10-8-12(15)17-13(10)14(16-11)18-9-6-4-3-5-7-9/h3-7,10-11,13-14H,2,8H2,1H3/t10-,11-,13?,14?/m1/s1
InChIKeyATMDBNFPHFGGCP-IENTYSSBSA-N
MW264.35 g/mol
LogP2.85
Rot. Bonds3

About (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 59943995) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID59943995
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCC[C@H]1OC(Sc2ccccc2)C2OC(=O)C[C@@H]21
InChIInChI=1S/C14H16O3S/c1-2-11-10-8-12(15)17-13(10)14(16-11)18-9-6-4-3-5-7-9/h3-7,10-11,13-14H,2,8H2,1H3/t10-,11-,13?,14?/m1/s1
InChIKeyATMDBNFPHFGGCP-IENTYSSBSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]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
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(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
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
tert-butyl (2R,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 11044618
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 135038933
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 59943995) is (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CC[C@H]1OC(Sc2ccccc2)C2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is ATMDBNFPHFGGCP-IENTYSSBSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-11-10-8-12(15)17-13(10)14(16-11)18-9-6-4-3-5-7-9/h3-7,10-11,13-14H,2,8H2,1H3/t10-,11-,13?,14?/m1/s1.
What are the key properties of (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 59943995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).