(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one

C14H14O2S — CID 44580076

IUPAC(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESO=C1O[C@@H]2CC=CC[C@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H14O2S/c15-14-13(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-7,11-13H,8-9H2/t11-,12-,13+/m1/s1
InChIKeyVHVFUVAZHGSGCT-UPJWGTAASA-N
MW246.33 g/mol
LogP3.04
Rot. Bonds2

About (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one

(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 44580076) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID44580076
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESO=C1O[C@@H]2CC=CC[C@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H14O2S/c15-14-13(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-7,11-13H,8-9H2/t11-,12-,13+/m1/s1
InChIKeyVHVFUVAZHGSGCT-UPJWGTAASA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-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 (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 44580076) is (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one is O=C1O[C@@H]2CC=CC[C@H]2[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is VHVFUVAZHGSGCT-UPJWGTAASA-N. The full InChI is InChI=1S/C14H14O2S/c15-14-13(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-7,11-13H,8-9H2/t11-,12-,13+/m1/s1.
What are the key properties of (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 246.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 44580076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).