2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate

C6H10ClNO4S — CID 44887122

IUPAC2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate
SMILESCc1c[n+](C)c(C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C6H10NS.ClHO4/c1-5-4-7(3)6(2)8-5;2-1(3,4)5/h4H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQKFLMFOJLMJIPU-UHFFFAOYSA-M
MW227.67 g/mol
LogP-3.57
Rot. Bonds

About 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate

2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate (PubChem CID 44887122) has the molecular formula C6H10ClNO4S and a molecular weight of 227.67 g/mol. Its IUPAC name is 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate.

Molecular Properties

Compound Name2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate
PubChem CID44887122
Molecular FormulaC6H10ClNO4S
Molecular Weight227.67 g/mol
Exact Mass227.00
IUPAC Name2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate
SMILESCc1c[n+](C)c(C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C6H10NS.ClHO4/c1-5-4-7(3)6(2)8-5;2-1(3,4)5/h4H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQKFLMFOJLMJIPU-UHFFFAOYSA-M
XLogP-3.57
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate?
The IUPAC name of 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate (CID 44887122) is 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate.
What is the SMILES notation for 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate?
The canonical SMILES for 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate is Cc1c[n+](C)c(C)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate?
The InChIKey is QKFLMFOJLMJIPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10NS.ClHO4/c1-5-4-7(3)6(2)8-5;2-1(3,4)5/h4H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate?
2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate has a molecular weight of 227.67 g/mol, XLogP of -3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1,3-thiazol-3-ium perchlorate is sourced from PubChem (CID 44887122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).