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

C10H12O2S — CID 59889235

IUPAC5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one
SMILESCC1(CO)CCc2sccc2C1=O
InChIInChI=1S/C10H12O2S/c1-10(6-11)4-2-8-7(9(10)12)3-5-13-8/h3,5,11H,2,4,6H2,1H3
InChIKeyAKQCXDADSXCGCM-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.88
Rot. Bonds1

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

5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 59889235) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one
PubChem CID59889235
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one
SMILESCC1(CO)CCc2sccc2C1=O
InChIInChI=1S/C10H12O2S/c1-10(6-11)4-2-8-7(9(10)12)3-5-13-8/h3,5,11H,2,4,6H2,1H3
InChIKeyAKQCXDADSXCGCM-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-5-carboxylate
CID 5274450
Benzo[b]thiophen-4(5H)-one, 5-acetyl-6,7-dihydro-
CID 5274449
1-(1-Benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one
CID 169243408
5-(Hydroxymethylidene)-6,7-dihydro-1-benzothiophen-4(5H)-one
CID 71346768
2-(Hydroxymethyl)-1-thiophen-2-ylhexan-1-one
CID 102171022
2-(4,4-Dimethyl-6-hydroxy-hexanoyl)-5-(5-phenylpentyl)thiophene
CID 129711804
2-(3,3-Dimethyl-5-hydroxy-pentanoyl)thiophene
CID 129711839
7-Oxo-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid
CID 4198218
7-oxo-5,6-dihydro-4H-1-benzothiophene-6-carboxylic acid
CID 10176528
2-(4-Oxo-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)acetic acid
CID 10584566
(5E)-5-(hydroxymethylidene)-6,7-dihydro-1-benzothiophen-4-one
CID 12274386
7,7-Dimethyl-6,7-dihydro-5H-benzo[b]thiophen-4-one
CID 12648557

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one (CID 59889235) is 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one is CC1(CO)CCc2sccc2C1=O.
What is the InChIKey of 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is AKQCXDADSXCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(6-11)4-2-8-7(9(10)12)3-5-13-8/h3,5,11H,2,4,6H2,1H3.
What are the key properties of 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one?
5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-methyl-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 59889235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).