2-(butylsulfanylmethyl)-5-chloropyrazine

C9H13ClN2S — CID 103055049

IUPAC2-(butylsulfanylmethyl)-5-chloropyrazine
SMILESCCCCSCc1cnc(Cl)cn1
InChIInChI=1S/C9H13ClN2S/c1-2-3-4-13-7-8-5-12-9(10)6-11-8/h5-6H,2-4,7H2,1H3
InChIKeyICZWUOKWAUUKKK-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.16
Rot. Bonds5

About 2-(butylsulfanylmethyl)-5-chloropyrazine

2-(butylsulfanylmethyl)-5-chloropyrazine (PubChem CID 103055049) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-5-chloropyrazine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-5-chloropyrazine
PubChem CID103055049
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(butylsulfanylmethyl)-5-chloropyrazine
SMILESCCCCSCc1cnc(Cl)cn1
InChIInChI=1S/C9H13ClN2S/c1-2-3-4-13-7-8-5-12-9(10)6-11-8/h5-6H,2-4,7H2,1H3
InChIKeyICZWUOKWAUUKKK-UHFFFAOYSA-N
XLogP3.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-5-chloropyrazine?
The IUPAC name of 2-(butylsulfanylmethyl)-5-chloropyrazine (CID 103055049) is 2-(butylsulfanylmethyl)-5-chloropyrazine.
What is the SMILES notation for 2-(butylsulfanylmethyl)-5-chloropyrazine?
The canonical SMILES for 2-(butylsulfanylmethyl)-5-chloropyrazine is CCCCSCc1cnc(Cl)cn1.
What is the InChIKey of 2-(butylsulfanylmethyl)-5-chloropyrazine?
The InChIKey is ICZWUOKWAUUKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-2-3-4-13-7-8-5-12-9(10)6-11-8/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(butylsulfanylmethyl)-5-chloropyrazine?
2-(butylsulfanylmethyl)-5-chloropyrazine has a molecular weight of 216.74 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-5-chloropyrazine is sourced from PubChem (CID 103055049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).