5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate

C9H10ClNO5S — CID 88819363

IUPAC5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate
SMILESCOc1ccc2sc(C)[nH+]c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H9NOS.ClHO4/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;2-1(3,4)5/h3-5H,1-2H3;(H,2,3,4,5)
InChIKeyGSLIWXWJRBEVJB-UHFFFAOYSA-N
MW279.70 g/mol
LogP-2.72
Rot. Bonds1

About 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate

5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate (PubChem CID 88819363) has the molecular formula C9H10ClNO5S and a molecular weight of 279.70 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate.

Molecular Properties

Compound Name5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate
PubChem CID88819363
Molecular FormulaC9H10ClNO5S
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate
SMILESCOc1ccc2sc(C)[nH+]c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H9NOS.ClHO4/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;2-1(3,4)5/h3-5H,1-2H3;(H,2,3,4,5)
InChIKeyGSLIWXWJRBEVJB-UHFFFAOYSA-N
XLogP-2.72
TPSA115.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
2,5-dimethoxy-1-benzothiophene
CID 69101358
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
2-bromo-5-methoxy-1-benzothiophene
CID 74891301
2,8-dimethoxythianthrene
CID 71400378
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
3,5-dimethoxy-1-benzothiophen-2-ol
CID 131098457
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
2,4-bis(4-methoxyphenyl)-6-methylpyrylium perchlorate
CID 12779622
2-chloro-3-(chloromethyl)-5-methoxy-1-benzothiophene
CID 130926294
3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate?
The IUPAC name of 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate (CID 88819363) is 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate.
What is the SMILES notation for 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate?
The canonical SMILES for 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate is COc1ccc2sc(C)[nH+]c2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate?
The InChIKey is GSLIWXWJRBEVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.ClHO4/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;2-1(3,4)5/h3-5H,1-2H3;(H,2,3,4,5).
What are the key properties of 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate?
5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate has a molecular weight of 279.70 g/mol, XLogP of -2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1,3-benzothiazol-3-ium perchlorate is sourced from PubChem (CID 88819363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).