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

C12H18N3OS+ — CID 5076379

IUPAC2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol
SMILESOCC[NH+]1CN=C(SCc2ccccc2)NC1
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
LogP-0.33
Rot. Bonds4

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

2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol (PubChem CID 5076379) has the molecular formula C12H18N3OS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol
PubChem CID5076379
Molecular FormulaC12H18N3OS+
Molecular Weight252.36 g/mol
Exact Mass252.12
IUPAC Name2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol
SMILESOCC[NH+]1CN=C(SCc2ccccc2)NC1
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
XLogP-0.33
TPSA49.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806733
2-(4-Benzylsulfanyl-3,6-dihydro-2H-[1,3,5]triazin-1-YL)-ethanol
CID 741680
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806734
1-[2-[(2-Fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941900
1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol
CID 2806840
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108481
6-benzylsulfanyl-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 134119508
2-benzylsulfanyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 142864324
2-[4-(Benzylthio)-3,6-dihydro-1,3,5-triazin-1(2H)-yl]ethanol hydrochloride
CID 2770492
2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-1-ium-3-yl)ethanol
CID 3608988
3-Ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6929859
(2S)-1-[6-[(4-chlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]propan-2-ol
CID 6929882

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol?
The IUPAC name of 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol (CID 5076379) is 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol is OCC[NH+]1CN=C(SCc2ccccc2)NC1.
What is the InChIKey of 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-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-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol?
2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol has a molecular weight of 252.36 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl)ethanol is sourced from PubChem (CID 5076379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).