2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine

C13H9ClN2S — CID 167805663

IUPAC2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine
SMILESClc1cccc(C#CCSc2cnccn2)c1
InChIInChI=1S/C13H9ClN2S/c14-12-5-1-3-11(9-12)4-2-8-17-13-10-15-6-7-16-13/h1,3,5-7,9-10H,8H2
InChIKeyBSKRDIVEPHYMHK-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.27
Rot. Bonds2

About 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine

2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine (PubChem CID 167805663) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine
PubChem CID167805663
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine
SMILESClc1cccc(C#CCSc2cnccn2)c1
InChIInChI=1S/C13H9ClN2S/c14-12-5-1-3-11(9-12)4-2-8-17-13-10-15-6-7-16-13/h1,3,5-7,9-10H,8H2
InChIKeyBSKRDIVEPHYMHK-UHFFFAOYSA-N
XLogP3.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine (CID 167805663) is 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine is Clc1cccc(C#CCSc2cnccn2)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine?
The InChIKey is BSKRDIVEPHYMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-12-5-1-3-11(9-12)4-2-8-17-13-10-15-6-7-16-13/h1,3,5-7,9-10H,8H2.
What are the key properties of 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine?
2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine has a molecular weight of 260.75 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-2-ynylsulfanyl]pyrazine is sourced from PubChem (CID 167805663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).