2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol

C13H17N2OS2+ — CID 11716683

IUPAC2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol
SMILESCSc1ncccc1C[n+]1cc(CCO)sc1C
InChIInChI=1S/C13H17N2OS2/c1-10-15(9-12(18-10)5-7-16)8-11-4-3-6-14-13(11)17-2/h3-4,6,9,16H,5,7-8H2,1-2H3/q+1
InChIKeyGIXYHGCITFPNNE-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.04
Rot. Bonds5

About 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol

2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol (PubChem CID 11716683) has the molecular formula C13H17N2OS2+ and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol.

Molecular Properties

Compound Name2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol
PubChem CID11716683
Molecular FormulaC13H17N2OS2+
Molecular Weight281.43 g/mol
Exact Mass281.08
IUPAC Name2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol
SMILESCSc1ncccc1C[n+]1cc(CCO)sc1C
InChIInChI=1S/C13H17N2OS2/c1-10-15(9-12(18-10)5-7-16)8-11-4-3-6-14-13(11)17-2/h3-4,6,9,16H,5,7-8H2,1-2H3/q+1
InChIKeyGIXYHGCITFPNNE-UHFFFAOYSA-N
XLogP2.04
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol?
The IUPAC name of 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol (CID 11716683) is 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol.
What is the SMILES notation for 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol?
The canonical SMILES for 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol is CSc1ncccc1C[n+]1cc(CCO)sc1C.
What is the InChIKey of 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol?
The InChIKey is GIXYHGCITFPNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2OS2/c1-10-15(9-12(18-10)5-7-16)8-11-4-3-6-14-13(11)17-2/h3-4,6,9,16H,5,7-8H2,1-2H3/q+1.
What are the key properties of 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol?
2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol has a molecular weight of 281.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(2-methylsulfanyl-3-pyridinyl)methyl]-1,3-thiazol-3-ium-5-yl]ethanol is sourced from PubChem (CID 11716683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).