1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol

C12H14O2S — CID 103448864

IUPAC1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cccc2ccsc12
InChIInChI=1S/C12H14O2S/c1-12(2,14)11(13)9-5-3-4-8-6-7-15-10(8)9/h3-7,11,13-14H,1-2H3
InChIKeyIBYKKFTTZBAMIK-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.71
Rot. Bonds2

About 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol

1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol (PubChem CID 103448864) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol
PubChem CID103448864
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cccc2ccsc12
InChIInChI=1S/C12H14O2S/c1-12(2,14)11(13)9-5-3-4-8-6-7-15-10(8)9/h3-7,11,13-14H,1-2H3
InChIKeyIBYKKFTTZBAMIK-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-7-yl)-2-methyl-2-morpholin-4-ylpropan-1-ol
CID 81153067
1-(1-benzothiophen-7-yl)-2-(tert-butylamino)ethanol
CID 81146470
1-benzothiophen-7-yl-(1-methylcyclopropyl)methanol
CID 81153991
1-(1-benzothiophen-7-yl)-2,3-dimethylbutan-1-amine
CID 105022064
1-benzothiophen-7-yl-(1-ethylcyclopentyl)methanol
CID 115827254
1-(1-benzothiophen-7-yl)-3-(4-methylphenyl)propan-1-ol
CID 105119163
1-(1-benzothiophen-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 81153078
1-benzothiophen-7-yl-[4-(dimethylamino)phenyl]methanol
CID 81141860
2-(1-benzothiophen-7-yl)-3-methylbutanoic acid
CID 81147123
1-benzothiophen-7-yl-(4-propylcyclohexyl)methanol
CID 81154320
1-benzothiophen-7-yl-(4-bromo-2-fluorophenyl)methanol
CID 81142904
[1-(1-benzothiophen-7-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226376

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol (CID 103448864) is 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol is CC(C)(O)C(O)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol?
The InChIKey is IBYKKFTTZBAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(2,14)11(13)9-5-3-4-8-6-7-15-10(8)9/h3-7,11,13-14H,1-2H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol?
1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol has a molecular weight of 222.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-methylpropane-1,2-diol is sourced from PubChem (CID 103448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).