2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol

C12H18N3OS+ — CID 3608988

IUPAC2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol
SMILESOCCN1CN=C(SCc2ccccc2)[NH2+]C1
InChIInChI=1S/C12H17N3OS/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)/p+1
InChIKeyCYXBIMKIAYKHPQ-UHFFFAOYSA-O
MW252.36 g/mol
LogP0.06
Rot. Bonds4

About 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol

2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol (PubChem CID 3608988) has the molecular formula C12H18N3OS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol
PubChem CID3608988
Molecular FormulaC12H18N3OS+
Molecular Weight252.36 g/mol
Exact Mass252.12
IUPAC Name2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol
SMILESOCCN1CN=C(SCc2ccccc2)[NH2+]C1
InChIInChI=1S/C12H17N3OS/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)/p+1
InChIKeyCYXBIMKIAYKHPQ-UHFFFAOYSA-O
XLogP0.06
TPSA52.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol?
The IUPAC name of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol (CID 3608988) is 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol.
What is the SMILES notation for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol?
The canonical SMILES for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol is OCCN1CN=C(SCc2ccccc2)[NH2+]C1.
What is the InChIKey of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol?
The InChIKey is CYXBIMKIAYKHPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3OS/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)/p+1.
What are the key properties of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol?
2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol has a molecular weight of 252.36 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol is sourced from PubChem (CID 3608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).