2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine

C9H14ClN3O2S — CID 66138773

IUPAC2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(SC(C)CCCl)n1
InChIInChI=1S/C9H14ClN3O2S/c1-6(4-5-10)16-9-12-7(14-2)11-8(13-9)15-3/h6H,4-5H2,1-3H3
InChIKeyQOYSNKKNKNSLLA-UHFFFAOYSA-N
MW263.75 g/mol
LogP2.00
Rot. Bonds6

About 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine

2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine (PubChem CID 66138773) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine
PubChem CID66138773
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(SC(C)CCCl)n1
InChIInChI=1S/C9H14ClN3O2S/c1-6(4-5-10)16-9-12-7(14-2)11-8(13-9)15-3/h6H,4-5H2,1-3H3
InChIKeyQOYSNKKNKNSLLA-UHFFFAOYSA-N
XLogP2.00
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine (CID 66138773) is 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine is COc1nc(OC)nc(SC(C)CCCl)n1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is QOYSNKKNKNSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-6(4-5-10)16-9-12-7(14-2)11-8(13-9)15-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine?
2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 263.75 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 66138773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).