3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol

C8H12ClN3O2S — CID 66138340

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
SMILESCOc1nc(Cl)nc(SC(C)CCO)n1
InChIInChI=1S/C8H12ClN3O2S/c1-5(3-4-13)15-8-11-6(9)10-7(12-8)14-2/h5,13H,3-4H2,1-2H3
InChIKeyQEHHCNKNIVEXEF-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.40
Rot. Bonds5

About 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol (PubChem CID 66138340) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
PubChem CID66138340
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
SMILESCOc1nc(Cl)nc(SC(C)CCO)n1
InChIInChI=1S/C8H12ClN3O2S/c1-5(3-4-13)15-8-11-6(9)10-7(12-8)14-2/h5,13H,3-4H2,1-2H3
InChIKeyQEHHCNKNIVEXEF-UHFFFAOYSA-N
XLogP1.40
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol (CID 66138340) is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol is COc1nc(Cl)nc(SC(C)CCO)n1.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
The InChIKey is QEHHCNKNIVEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c1-5(3-4-13)15-8-11-6(9)10-7(12-8)14-2/h5,13H,3-4H2,1-2H3.
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol has a molecular weight of 249.72 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 66138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).