5-chloro-2-methyl-4-phenylthiadiazol-2-ium

C9H8ClN2S+ — CID 134909750

IUPAC5-chloro-2-methyl-4-phenylthiadiazol-2-ium
SMILESC[n+]1nc(-c2ccccc2)c(Cl)s1
InChIInChI=1S/C9H8ClN2S/c1-12-11-8(9(10)13-12)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyOREZWSXLINIPGC-UHFFFAOYSA-N
MW211.70 g/mol
LogP2.29
Rot. Bonds1

About 5-chloro-2-methyl-4-phenylthiadiazol-2-ium

5-chloro-2-methyl-4-phenylthiadiazol-2-ium (PubChem CID 134909750) has the molecular formula C9H8ClN2S+ and a molecular weight of 211.70 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-phenylthiadiazol-2-ium.

Molecular Properties

Compound Name5-chloro-2-methyl-4-phenylthiadiazol-2-ium
PubChem CID134909750
Molecular FormulaC9H8ClN2S+
Molecular Weight211.70 g/mol
Exact Mass211.01
IUPAC Name5-chloro-2-methyl-4-phenylthiadiazol-2-ium
SMILESC[n+]1nc(-c2ccccc2)c(Cl)s1
InChIInChI=1S/C9H8ClN2S/c1-12-11-8(9(10)13-12)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyOREZWSXLINIPGC-UHFFFAOYSA-N
XLogP2.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88869157
5-chloro-4-(4-methylphenyl)-2-phenyl-1,3-thiazole
CID 45113674
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
5-chloro-4-phenyl-1,3-thiazole-2-carbaldehyde
CID 83691796
(5-chloro-3-phenyl-1,2-thiazol-4-yl) acetate
CID 121219116
2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate
CID 13434473
3,5-dichloro-4-methyl-6-phenylpyridazine
CID 86117027
5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium
CID 12827795
3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
CID 13172309
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
benzene;1,1'-biphenyl;ethane
CID 158550617

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-phenylthiadiazol-2-ium?
The IUPAC name of 5-chloro-2-methyl-4-phenylthiadiazol-2-ium (CID 134909750) is 5-chloro-2-methyl-4-phenylthiadiazol-2-ium.
What is the SMILES notation for 5-chloro-2-methyl-4-phenylthiadiazol-2-ium?
The canonical SMILES for 5-chloro-2-methyl-4-phenylthiadiazol-2-ium is C[n+]1nc(-c2ccccc2)c(Cl)s1.
What is the InChIKey of 5-chloro-2-methyl-4-phenylthiadiazol-2-ium?
The InChIKey is OREZWSXLINIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN2S/c1-12-11-8(9(10)13-12)7-5-3-2-4-6-7/h2-6H,1H3/q+1.
What are the key properties of 5-chloro-2-methyl-4-phenylthiadiazol-2-ium?
5-chloro-2-methyl-4-phenylthiadiazol-2-ium has a molecular weight of 211.70 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-phenylthiadiazol-2-ium is sourced from PubChem (CID 134909750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).