2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride

C13H18ClNOS — CID 151722014

IUPAC2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride
SMILESCC1=C(CCO)SC[NH+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H17NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,15H,7-10H2,1H3;1H
InChIKeyLKKVMSBNYNXSHW-UHFFFAOYSA-N
MW271.81 g/mol
LogP-1.61
Rot. Bonds4

About 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride

2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride (PubChem CID 151722014) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride
PubChem CID151722014
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride
SMILESCC1=C(CCO)SC[NH+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H17NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,15H,7-10H2,1H3;1H
InChIKeyLKKVMSBNYNXSHW-UHFFFAOYSA-N
XLogP-1.61
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride?
The IUPAC name of 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride (CID 151722014) is 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride.
What is the SMILES notation for 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride?
The canonical SMILES for 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride is CC1=C(CCO)SC[NH+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride?
The InChIKey is LKKVMSBNYNXSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,15H,7-10H2,1H3;1H.
What are the key properties of 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride?
2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride has a molecular weight of 271.81 g/mol, XLogP of -1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methyl-2,3-dihydro-1,3-thiazol-3-ium-5-yl)ethanol chloride is sourced from PubChem (CID 151722014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).