(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C16H18O2S — CID 11565318

IUPAC(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@H]2C1
InChIInChI=1S/C16H18O2S/c1-11-7-8-13-14(9-11)16(17)18-15(13)10-19-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyGKEOWYZIXGVVKL-ATGSNQNLSA-N
MW274.38 g/mol
LogP3.53
Rot. Bonds3

About (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11565318) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11565318
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@H]2C1
InChIInChI=1S/C16H18O2S/c1-11-7-8-13-14(9-11)16(17)18-15(13)10-19-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1
InChIKeyGKEOWYZIXGVVKL-ATGSNQNLSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(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
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
NO Data IN this field
CID 6711510

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 11565318) is (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@H]2C1.
What is the InChIKey of (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is GKEOWYZIXGVVKL-ATGSNQNLSA-N. The full InChI is InChI=1S/C16H18O2S/c1-11-7-8-13-14(9-11)16(17)18-15(13)10-19-12-5-3-2-4-6-12/h2-8,11,13-15H,9-10H2,1H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 274.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11565318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).