1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol

C11H12OS2 — CID 116831065

IUPAC1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
SMILESOC(CCS)c1csc2ccccc12
InChIInChI=1S/C11H12OS2/c12-10(5-6-13)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,12-13H,5-6H2
InChIKeyQZSQGBWPBMUEDR-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.25
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol

1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol (PubChem CID 116831065) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
PubChem CID116831065
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
SMILESOC(CCS)c1csc2ccccc12
InChIInChI=1S/C11H12OS2/c12-10(5-6-13)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,12-13H,5-6H2
InChIKeyQZSQGBWPBMUEDR-UHFFFAOYSA-N
XLogP3.25
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
1-(1-benzothiophen-3-yl)oct-7-en-1-ol
CID 107012182
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
1-(1-benzothiophen-3-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79823876
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698
3-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 60733920

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol (CID 116831065) is 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol is OC(CCS)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol?
The InChIKey is QZSQGBWPBMUEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c12-10(5-6-13)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,12-13H,5-6H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol?
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol has a molecular weight of 224.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol is sourced from PubChem (CID 116831065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).