(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one

C15H16Cl2O2S — CID 13379923

IUPAC(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
SMILESCc1ccc(S[C@]23CCCC[C@H]2C(Cl)(Cl)C(=O)O3)cc1
InChIInChI=1S/C15H16Cl2O2S/c1-10-5-7-11(8-6-10)20-14-9-3-2-4-12(14)15(16,17)13(18)19-14/h5-8,12H,2-4,9H2,1H3/t12-,14-/m1/s1
InChIKeyGMNUDZOKETZKOY-TZMCWYRMSA-N
MW331.26 g/mol
LogP4.70
Rot. Bonds2

About (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one

(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 13379923) has the molecular formula C15H16Cl2O2S and a molecular weight of 331.26 g/mol. Its IUPAC name is (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID13379923
Molecular FormulaC15H16Cl2O2S
Molecular Weight331.26 g/mol
Exact Mass330.02
IUPAC Name(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
SMILESCc1ccc(S[C@]23CCCC[C@H]2C(Cl)(Cl)C(=O)O3)cc1
InChIInChI=1S/C15H16Cl2O2S/c1-10-5-7-11(8-6-10)20-14-9-3-2-4-12(14)15(16,17)13(18)19-14/h5-8,12H,2-4,9H2,1H3/t12-,14-/m1/s1
InChIKeyGMNUDZOKETZKOY-TZMCWYRMSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one with MolForge

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Related Compounds

(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 11726922
(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 13379931
(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
CID 153284451

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one (CID 13379923) is (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one is Cc1ccc(S[C@]23CCCC[C@H]2C(Cl)(Cl)C(=O)O3)cc1.
What is the InChIKey of (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is GMNUDZOKETZKOY-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H16Cl2O2S/c1-10-5-7-11(8-6-10)20-14-9-3-2-4-12(14)15(16,17)13(18)19-14/h5-8,12H,2-4,9H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one?
(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 331.26 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 13379923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).