5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium

C11H12NS2+ — CID 10357962

IUPAC5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
SMILESCSc1c(C)sc[n+]1-c1ccccc1
InChIInChI=1S/C11H12NS2/c1-9-11(13-2)12(8-14-9)10-6-4-3-5-7-10/h3-8H,1-2H3/q+1
InChIKeyQYSCIMJZJVZIPE-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.06
Rot. Bonds2

About 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium

5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium (PubChem CID 10357962) has the molecular formula C11H12NS2+ and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
PubChem CID10357962
Molecular FormulaC11H12NS2+
Molecular Weight222.36 g/mol
Exact Mass222.04
IUPAC Name5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium
SMILESCSc1c(C)sc[n+]1-c1ccccc1
InChIInChI=1S/C11H12NS2/c1-9-11(13-2)12(8-14-9)10-6-4-3-5-7-10/h3-8H,1-2H3/q+1
InChIKeyQYSCIMJZJVZIPE-UHFFFAOYSA-N
XLogP3.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-phenyl-1,3-thiazol-3-ium
CID 10325580
3-(3,5-dimethyl-2,6-diphenylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 90343205
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
CID 13443963
2,4-dimethyl-3-phenyl-1,3-thiazol-3-ium iodide
CID 158148527
3-methyl-1-phenylpyridin-1-ium-2-amine
CID 174842540
5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 134891299
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
7,8-dimethyl-2-methylsulfanyl-4-phenyl-6,9-dioxa-1-thia-3-aza-4-azonia-5λ5-phosphaspiro[4.4]nona-2,4,7-triene;tetrachloroalumanuide
CID 134912321
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
3-(2-iodo-6-methylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 71294850
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium?
The IUPAC name of 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium (CID 10357962) is 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium.
What is the SMILES notation for 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium?
The canonical SMILES for 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium is CSc1c(C)sc[n+]1-c1ccccc1.
What is the InChIKey of 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium?
The InChIKey is QYSCIMJZJVZIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NS2/c1-9-11(13-2)12(8-14-9)10-6-4-3-5-7-10/h3-8H,1-2H3/q+1.
What are the key properties of 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium?
5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium has a molecular weight of 222.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium is sourced from PubChem (CID 10357962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).