4-butylsulfanylpyrimidine

C8H12N2S — CID 22924625

IUPAC4-butylsulfanylpyrimidine
SMILESCCCCSc1ccncn1
InChIInChI=1S/C8H12N2S/c1-2-3-6-11-8-4-5-9-7-10-8/h4-5,7H,2-3,6H2,1H3
InChIKeyQJDMMKNJSKOUKV-UHFFFAOYSA-N
MW168.27 g/mol
LogP2.37
Rot. Bonds4

About 4-butylsulfanylpyrimidine

4-butylsulfanylpyrimidine (PubChem CID 22924625) has the molecular formula C8H12N2S and a molecular weight of 168.27 g/mol. Its IUPAC name is 4-butylsulfanylpyrimidine.

Molecular Properties

Compound Name4-butylsulfanylpyrimidine
PubChem CID22924625
Molecular FormulaC8H12N2S
Molecular Weight168.27 g/mol
Exact Mass168.07
IUPAC Name4-butylsulfanylpyrimidine
SMILESCCCCSc1ccncn1
InChIInChI=1S/C8H12N2S/c1-2-3-6-11-8-4-5-9-7-10-8/h4-5,7H,2-3,6H2,1H3
InChIKeyQJDMMKNJSKOUKV-UHFFFAOYSA-N
XLogP2.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.27
LogP ≤ 52.37
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 4-butylsulfanylpyrimidine?
The IUPAC name of 4-butylsulfanylpyrimidine (CID 22924625) is 4-butylsulfanylpyrimidine.
What is the SMILES notation for 4-butylsulfanylpyrimidine?
The canonical SMILES for 4-butylsulfanylpyrimidine is CCCCSc1ccncn1.
What is the InChIKey of 4-butylsulfanylpyrimidine?
The InChIKey is QJDMMKNJSKOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-2-3-6-11-8-4-5-9-7-10-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-butylsulfanylpyrimidine?
4-butylsulfanylpyrimidine has a molecular weight of 168.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylpyrimidine is sourced from PubChem (CID 22924625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).