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

C10H10O2S — CID 14721567

IUPAC2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one
SMILESC=C1CCc2sc(CO)cc2C1=O
InChIInChI=1S/C10H10O2S/c1-6-2-3-9-8(10(6)12)4-7(5-11)13-9/h4,11H,1-3,5H2
InChIKeyUMCTWBPSMIYGSC-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.93
Rot. Bonds1

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

2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 14721567) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one
PubChem CID14721567
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one
SMILESC=C1CCc2sc(CO)cc2C1=O
InChIInChI=1S/C10H10O2S/c1-6-2-3-9-8(10(6)12)4-7(5-11)13-9/h4,11H,1-3,5H2
InChIKeyUMCTWBPSMIYGSC-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one (CID 14721567) is 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one is C=C1CCc2sc(CO)cc2C1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is UMCTWBPSMIYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-6-2-3-9-8(10(6)12)4-7(5-11)13-9/h4,11H,1-3,5H2.
What are the key properties of 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one?
2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 194.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methylidene-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 14721567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).