4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium

C10H9NOS — CID 19706778

IUPAC4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium
SMILESCc1ccc(-c2csc[n+]2[O-])cc1
InChIInChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h2-7H,1H3
InChIKeyXUXSYPPGIIWODB-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.36
Rot. Bonds1

About 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium

4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium (PubChem CID 19706778) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium
PubChem CID19706778
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium
SMILESCc1ccc(-c2csc[n+]2[O-])cc1
InChIInChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h2-7H,1H3
InChIKeyXUXSYPPGIIWODB-UHFFFAOYSA-N
XLogP2.36
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium?
The IUPAC name of 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium (CID 19706778) is 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium.
What is the SMILES notation for 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium?
The canonical SMILES for 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium is Cc1ccc(-c2csc[n+]2[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium?
The InChIKey is XUXSYPPGIIWODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h2-7H,1H3.
What are the key properties of 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium?
4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium has a molecular weight of 191.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium is sourced from PubChem (CID 19706778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).