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

C16H16N2O2S — CID 65322768

IUPAC4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSc2cnccn2)c1
InChIInChI=1S/C16H16N2O2S/c1-20-15-6-5-13(4-2-3-9-19)14(10-15)12-21-16-11-17-7-8-18-16/h5-8,10-11,19H,3,9,12H2,1H3
InChIKeyNYXZGQWPXNDQQY-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.51
Rot. Bonds5

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

4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 65322768) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID65322768
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSc2cnccn2)c1
InChIInChI=1S/C16H16N2O2S/c1-20-15-6-5-13(4-2-3-9-19)14(10-15)12-21-16-11-17-7-8-18-16/h5-8,10-11,19H,3,9,12H2,1H3
InChIKeyNYXZGQWPXNDQQY-UHFFFAOYSA-N
XLogP2.51
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]pyrazine
CID 65326391
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322907
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 65325195
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol
CID 65323683
4-[4-methoxy-2-[(5-methylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 65323694
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 63381290
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 65322768) is 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(CSc2cnccn2)c1.
What is the InChIKey of 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is NYXZGQWPXNDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-15-6-5-13(4-2-3-9-19)14(10-15)12-21-16-11-17-7-8-18-16/h5-8,10-11,19H,3,9,12H2,1H3.
What are the key properties of 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 300.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 65322768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).