(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

C15H17ClO2S — CID 13379931

IUPAC(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESCc1ccc(S[C@]23CCCC[C@H]2[C@H](Cl)C(=O)O3)cc1
InChIInChI=1S/C15H17ClO2S/c1-10-5-7-11(8-6-10)19-15-9-3-2-4-12(15)13(16)14(17)18-15/h5-8,12-13H,2-4,9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyIVHJDBNPNKHZPS-KCQAQPDRSA-N
MW296.82 g/mol
LogP4.14
Rot. Bonds2

About (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one

(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (PubChem CID 13379931) has the molecular formula C15H17ClO2S and a molecular weight of 296.82 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
PubChem CID13379931
Molecular FormulaC15H17ClO2S
Molecular Weight296.82 g/mol
Exact Mass296.06
IUPAC Name(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
SMILESCc1ccc(S[C@]23CCCC[C@H]2[C@H](Cl)C(=O)O3)cc1
InChIInChI=1S/C15H17ClO2S/c1-10-5-7-11(8-6-10)19-15-9-3-2-4-12(15)13(16)14(17)18-15/h5-8,12-13H,2-4,9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyIVHJDBNPNKHZPS-KCQAQPDRSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 11726922
(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
CID 13379923
Ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate
CID 12615987
Ethyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
CID 53743589
Ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate
CID 54363474
Ethyl 2-chloro-4-(4-phenylsulfanylphenyl)butanoate
CID 54503856
Methyl 3-chloro-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 67566371
Methyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
CID 83195091

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one (CID 13379931) is (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is Cc1ccc(S[C@]23CCCC[C@H]2[C@H](Cl)C(=O)O3)cc1.
What is the InChIKey of (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
The InChIKey is IVHJDBNPNKHZPS-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H17ClO2S/c1-10-5-7-11(8-6-10)19-15-9-3-2-4-12(15)13(16)14(17)18-15/h5-8,12-13H,2-4,9H2,1H3/t12-,13-,15+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one?
(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one has a molecular weight of 296.82 g/mol, XLogP of 4.14, 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-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 13379931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).