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

C9H10O2S — CID 14721566

IUPAC2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2sc(CO)cc21
InChIInChI=1S/C9H10O2S/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,10H,1-3,5H2
InChIKeyMZYRNVNLEZEYBZ-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.76
Rot. Bonds1

About 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one

2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 14721566) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID14721566
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2sc(CO)cc21
InChIInChI=1S/C9H10O2S/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,10H,1-3,5H2
InChIKeyMZYRNVNLEZEYBZ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one (CID 14721566) is 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CCCc2sc(CO)cc21.
What is the InChIKey of 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is MZYRNVNLEZEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,10H,1-3,5H2.
What are the key properties of 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 182.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 14721566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).