2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine

C9H14ClN3OS — CID 107751314

IUPAC2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine
SMILESCOc1nc(Cl)nc(SCCC(C)C)n1
InChIInChI=1S/C9H14ClN3OS/c1-6(2)4-5-15-9-12-7(10)11-8(13-9)14-3/h6H,4-5H2,1-3H3
InChIKeyDHTOJKGKBZCWNP-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.67
Rot. Bonds5

About 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine

2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine (PubChem CID 107751314) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine
PubChem CID107751314
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine
SMILESCOc1nc(Cl)nc(SCCC(C)C)n1
InChIInChI=1S/C9H14ClN3OS/c1-6(2)4-5-15-9-12-7(10)11-8(13-9)14-3/h6H,4-5H2,1-3H3
InChIKeyDHTOJKGKBZCWNP-UHFFFAOYSA-N
XLogP2.67
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine (CID 107751314) is 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine is COc1nc(Cl)nc(SCCC(C)C)n1.
What is the InChIKey of 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine?
The InChIKey is DHTOJKGKBZCWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-6(2)4-5-15-9-12-7(10)11-8(13-9)14-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine?
2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine has a molecular weight of 247.75 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 107751314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).