1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol

C11H12O2S2 — CID 170820018

IUPAC1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc2sccc2c1
InChIInChI=1S/C11H12O2S2/c12-9(6-14)11(13)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11-14H,6H2
InChIKeySATKMBQGCLLZPL-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.23
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol

1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820018) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820018
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc2sccc2c1
InChIInChI=1S/C11H12O2S2/c12-9(6-14)11(13)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11-14H,6H2
InChIKeySATKMBQGCLLZPL-UHFFFAOYSA-N
XLogP2.23
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
1-(1-benzothiophen-6-yl)propane-1,2,3-triol
CID 170817998
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
1-(1-benzothiophen-5-yl)but-3-en-1-ol
CID 130892568
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
(1R)-1-(1-benzothiophen-5-yl)ethanamine
CID 131094683
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
2-(1-benzothiophen-5-yl)-2-bromoacetaldehyde
CID 87677672
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol (CID 170820018) is 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is SATKMBQGCLLZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c12-9(6-14)11(13)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11-14H,6H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol?
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 240.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).