1-(1-benzothiophen-6-yl)propane-1,2,3-triol

C11H12O3S — CID 170817998

IUPAC1-(1-benzothiophen-6-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1ccc2ccsc2c1
InChIInChI=1S/C11H12O3S/c12-6-9(13)11(14)8-2-1-7-3-4-15-10(7)5-8/h1-5,9,11-14H,6H2
InChIKeyYMCQIXDGMNEVEE-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.29
Rot. Bonds3

About 1-(1-benzothiophen-6-yl)propane-1,2,3-triol

1-(1-benzothiophen-6-yl)propane-1,2,3-triol (PubChem CID 170817998) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(1-benzothiophen-6-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(1-benzothiophen-6-yl)propane-1,2,3-triol
PubChem CID170817998
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(1-benzothiophen-6-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1ccc2ccsc2c1
InChIInChI=1S/C11H12O3S/c12-6-9(13)11(14)8-2-1-7-3-4-15-10(7)5-8/h1-5,9,11-14H,6H2
InChIKeyYMCQIXDGMNEVEE-UHFFFAOYSA-N
XLogP1.29
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzothiophen-6-yl)propane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(1-benzothiophen-6-yl)butane-1,2-diol
CID 171881402
1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol
CID 171892154
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820018
1-quinolin-7-ylpropane-1,2,3-triol
CID 170818071
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
1-thiophen-2-ylpropane-1,2,3-triol
CID 59769549
1-(2-methylthiophen-3-yl)propane-1,2,3-triol
CID 170817278
1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818370
6-bromo-1-benzothiophene
CID 12744400
6-fluoro-1-benzothiophene
CID 19088018

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-6-yl)propane-1,2,3-triol?
The IUPAC name of 1-(1-benzothiophen-6-yl)propane-1,2,3-triol (CID 170817998) is 1-(1-benzothiophen-6-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(1-benzothiophen-6-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(1-benzothiophen-6-yl)propane-1,2,3-triol is OCC(O)C(O)c1ccc2ccsc2c1.
What is the InChIKey of 1-(1-benzothiophen-6-yl)propane-1,2,3-triol?
The InChIKey is YMCQIXDGMNEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-6-9(13)11(14)8-2-1-7-3-4-15-10(7)5-8/h1-5,9,11-14H,6H2.
What are the key properties of 1-(1-benzothiophen-6-yl)propane-1,2,3-triol?
1-(1-benzothiophen-6-yl)propane-1,2,3-triol has a molecular weight of 224.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-6-yl)propane-1,2,3-triol is sourced from PubChem (CID 170817998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).