4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol

C16H16N2O2S — CID 63381290

IUPAC4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCSc2cnccn2)c1
InChIInChI=1S/C16H16N2O2S/c19-9-2-1-4-14-5-3-6-15(12-14)20-10-11-21-16-13-17-7-8-18-16/h3,5-8,12-13,19H,2,9-11H2
InChIKeyBURIRAUMWBKHNF-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.38
Rot. Bonds6

About 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol

4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol (PubChem CID 63381290) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
PubChem CID63381290
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCSc2cnccn2)c1
InChIInChI=1S/C16H16N2O2S/c19-9-2-1-4-14-5-3-6-15(12-14)20-10-11-21-16-13-17-7-8-18-16/h3,5-8,12-13,19H,2,9-11H2
InChIKeyBURIRAUMWBKHNF-UHFFFAOYSA-N
XLogP2.38
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(1,3-oxazol-2-ylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 106924439
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 79710513

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol (CID 63381290) is 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(OCCSc2cnccn2)c1.
What is the InChIKey of 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is BURIRAUMWBKHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-9-2-1-4-14-5-3-6-15(12-14)20-10-11-21-16-13-17-7-8-18-16/h3,5-8,12-13,19H,2,9-11H2.
What are the key properties of 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol?
4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 300.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63381290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).