(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one

C14H16O2S — CID 11708586

IUPAC(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one
SMILESO=C1CCC[C@@]2(c3ccccc3)CCS(=O)[C@@H]12
InChIInChI=1S/C14H16O2S/c15-12-7-4-8-14(9-10-17(16)13(12)14)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2/t13-,14-,17?/m0/s1
InChIKeySMRANYDLZADTQH-CBVZESEGSA-N
MW248.35 g/mol
LogP2.20
Rot. Bonds1

About (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one

(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one (PubChem CID 11708586) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one
PubChem CID11708586
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one
SMILESO=C1CCC[C@@]2(c3ccccc3)CCS(=O)[C@@H]12
InChIInChI=1S/C14H16O2S/c15-12-7-4-8-14(9-10-17(16)13(12)14)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2/t13-,14-,17?/m0/s1
InChIKeySMRANYDLZADTQH-CBVZESEGSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one with MolForge

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Related Compounds

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CID 173460746
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
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CID 68684399
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CID 14952236

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one?
The IUPAC name of (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one (CID 11708586) is (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one.
What is the SMILES notation for (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one?
The canonical SMILES for (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one is O=C1CCC[C@@]2(c3ccccc3)CCS(=O)[C@@H]12.
What is the InChIKey of (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one?
The InChIKey is SMRANYDLZADTQH-CBVZESEGSA-N. The full InChI is InChI=1S/C14H16O2S/c15-12-7-4-8-14(9-10-17(16)13(12)14)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2/t13-,14-,17?/m0/s1.
What are the key properties of (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one?
(3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one has a molecular weight of 248.35 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-oxo-3a-phenyl-2,3,4,5,6,7a-hexahydro-1-benzothiophen-7-one is sourced from PubChem (CID 11708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).