1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol

C10H18O2S — CID 154699694

IUPAC1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
SMILESCC(O)C1CC2CCCCC2S1=O
InChIInChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3
InChIKeyIWTQTBVQUABYQV-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.45
Rot. Bonds1

About 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol

1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol (PubChem CID 154699694) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
PubChem CID154699694
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
SMILESCC(O)C1CC2CCCCC2S1=O
InChIInChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3
InChIKeyIWTQTBVQUABYQV-UHFFFAOYSA-N
XLogP1.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol?
The IUPAC name of 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol (CID 154699694) is 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol.
What is the SMILES notation for 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol?
The canonical SMILES for 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol is CC(O)C1CC2CCCCC2S1=O.
What is the InChIKey of 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol?
The InChIKey is IWTQTBVQUABYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3.
What are the key properties of 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol?
1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol has a molecular weight of 202.32 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol is sourced from PubChem (CID 154699694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).