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

C9H14ClN3OS — CID 62859079

IUPAC2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(OCC)n1
InChIInChI=1S/C9H14ClN3OS/c1-3-5-6-15-9-12-7(10)11-8(13-9)14-4-2/h3-6H2,1-2H3
InChIKeyMCRXKUPQQOBKCI-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.82
Rot. Bonds6

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

2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine (PubChem CID 62859079) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine
PubChem CID62859079
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(OCC)n1
InChIInChI=1S/C9H14ClN3OS/c1-3-5-6-15-9-12-7(10)11-8(13-9)14-4-2/h3-6H2,1-2H3
InChIKeyMCRXKUPQQOBKCI-UHFFFAOYSA-N
XLogP2.82
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.82
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-ethoxy-1,3,5-triazine?
The IUPAC name of 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine (CID 62859079) is 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine.
What is the SMILES notation for 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine?
The canonical SMILES for 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine is CCCCSc1nc(Cl)nc(OCC)n1.
What is the InChIKey of 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine?
The InChIKey is MCRXKUPQQOBKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-3-5-6-15-9-12-7(10)11-8(13-9)14-4-2/h3-6H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine?
2-butylsulfanyl-4-chloro-6-ethoxy-1,3,5-triazine has a molecular weight of 247.75 g/mol, XLogP of 2.82, 6 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-ethoxy-1,3,5-triazine is sourced from PubChem (CID 62859079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).