3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol

C13H10N2OS — CID 14689449

IUPAC3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1Sc1cnccn1
InChIInChI=1S/C13H10N2OS/c16-9-3-5-11-4-1-2-6-12(11)17-13-10-14-7-8-15-13/h1-2,4,6-8,10,16H,9H2
InChIKeyFSACGZCHIMSLQE-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.97
Rot. Bonds2

About 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol

3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol (PubChem CID 14689449) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol
PubChem CID14689449
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1Sc1cnccn1
InChIInChI=1S/C13H10N2OS/c16-9-3-5-11-4-1-2-6-12(11)17-13-10-14-7-8-15-13/h1-2,4,6-8,10,16H,9H2
InChIKeyFSACGZCHIMSLQE-UHFFFAOYSA-N
XLogP1.97
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol (CID 14689449) is 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol is OCC#Cc1ccccc1Sc1cnccn1.
What is the InChIKey of 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol?
The InChIKey is FSACGZCHIMSLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c16-9-3-5-11-4-1-2-6-12(11)17-13-10-14-7-8-15-13/h1-2,4,6-8,10,16H,9H2.
What are the key properties of 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol?
3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol has a molecular weight of 242.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazin-2-ylsulfanylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 14689449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).