1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one

C14H14N2OS — CID 63381429

IUPAC1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one
SMILESO=C(CCCSc1cnccn1)c1ccccc1
InChIInChI=1S/C14H14N2OS/c17-13(12-5-2-1-3-6-12)7-4-10-18-14-11-15-8-9-16-14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyOZJPCQWZLVUBKJ-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.23
Rot. Bonds6

About 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one

1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one (PubChem CID 63381429) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one
PubChem CID63381429
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one
SMILESO=C(CCCSc1cnccn1)c1ccccc1
InChIInChI=1S/C14H14N2OS/c17-13(12-5-2-1-3-6-12)7-4-10-18-14-11-15-8-9-16-14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyOZJPCQWZLVUBKJ-UHFFFAOYSA-N
XLogP3.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-pyrazin-2-ylsulfanylethanone
CID 63381108
N-(2-cyanophenyl)-4-pyrazin-2-ylsulfanylbutanamide
CID 63380899
4-pyrazin-2-ylsulfanylbutanehydrazide
CID 63580949
1-(4-bromophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218453
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218452
N-(4-aminophenyl)-4-pyrazin-2-ylsulfanylbutanamide
CID 63381175
5-pyrazin-2-ylsulfanylpentan-1-ol
CID 63380763
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
1-phenyl-4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butan-1-one
CID 29310891
2-(3-pyrazin-2-ylsulfanylpropoxy)aniline
CID 63380985
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
CID 43413986

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one?
The IUPAC name of 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one (CID 63381429) is 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one.
What is the SMILES notation for 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one?
The canonical SMILES for 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one is O=C(CCCSc1cnccn1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one?
The InChIKey is OZJPCQWZLVUBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-13(12-5-2-1-3-6-12)7-4-10-18-14-11-15-8-9-16-14/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one?
1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one has a molecular weight of 258.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one is sourced from PubChem (CID 63381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).