2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine

C8H12ClN3OS — CID 62859027

IUPAC2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(OC)n1
InChIInChI=1S/C8H12ClN3OS/c1-3-4-5-14-8-11-6(9)10-7(12-8)13-2/h3-5H2,1-2H3
InChIKeyXKTZKEVZOYNQKG-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.43
Rot. Bonds5

About 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine

2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine (PubChem CID 62859027) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine
PubChem CID62859027
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(OC)n1
InChIInChI=1S/C8H12ClN3OS/c1-3-4-5-14-8-11-6(9)10-7(12-8)13-2/h3-5H2,1-2H3
InChIKeyXKTZKEVZOYNQKG-UHFFFAOYSA-N
XLogP2.43
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine?
The IUPAC name of 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine (CID 62859027) is 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine.
What is the SMILES notation for 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine?
The canonical SMILES for 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine is CCCCSc1nc(Cl)nc(OC)n1.
What is the InChIKey of 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine?
The InChIKey is XKTZKEVZOYNQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-3-4-5-14-8-11-6(9)10-7(12-8)13-2/h3-5H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine?
2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine has a molecular weight of 233.72 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-chloro-6-methoxy-1,3,5-triazine is sourced from PubChem (CID 62859027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).