6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one

C9H10O2S — CID 90070459

IUPAC6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CC(CO)Cc2sccc21
InChIInChI=1S/C9H10O2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-2,6,10H,3-5H2
InChIKeyRJLWLBJZJHJPGD-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.49
Rot. Bonds1

About 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one

6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 90070459) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID90070459
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CC(CO)Cc2sccc21
InChIInChI=1S/C9H10O2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-2,6,10H,3-5H2
InChIKeyRJLWLBJZJHJPGD-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one (CID 90070459) is 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CC(CO)Cc2sccc21.
What is the InChIKey of 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is RJLWLBJZJHJPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-2,6,10H,3-5H2.
What are the key properties of 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 182.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 90070459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).