(5-methyl-1,3-benzothiazol-2-yl)sulfanium

C8H8NS2+ — CID 23515219

IUPAC(5-methyl-1,3-benzothiazol-2-yl)sulfanium
SMILESCc1ccc2sc([SH2+])nc2c1
InChIInChI=1S/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/p+1
InChIKeyILDUPWKUQLPLKK-UHFFFAOYSA-O
MW182.29 g/mol
LogP1.98
Rot. Bonds

About (5-methyl-1,3-benzothiazol-2-yl)sulfanium

(5-methyl-1,3-benzothiazol-2-yl)sulfanium (PubChem CID 23515219) has the molecular formula C8H8NS2+ and a molecular weight of 182.29 g/mol. Its IUPAC name is (5-methyl-1,3-benzothiazol-2-yl)sulfanium.

Molecular Properties

Compound Name(5-methyl-1,3-benzothiazol-2-yl)sulfanium
PubChem CID23515219
Molecular FormulaC8H8NS2+
Molecular Weight182.29 g/mol
Exact Mass182.01
IUPAC Name(5-methyl-1,3-benzothiazol-2-yl)sulfanium
SMILESCc1ccc2sc([SH2+])nc2c1
InChIInChI=1S/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/p+1
InChIKeyILDUPWKUQLPLKK-UHFFFAOYSA-O
XLogP1.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
5-(5-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 64526919
4-methyl-5-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305023
2-(2-bromophenyl)-5-methyl-1,3-benzothiazole
CID 174756621
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3-benzothiazol-2-yl)sulfanium?
The IUPAC name of (5-methyl-1,3-benzothiazol-2-yl)sulfanium (CID 23515219) is (5-methyl-1,3-benzothiazol-2-yl)sulfanium.
What is the SMILES notation for (5-methyl-1,3-benzothiazol-2-yl)sulfanium?
The canonical SMILES for (5-methyl-1,3-benzothiazol-2-yl)sulfanium is Cc1ccc2sc([SH2+])nc2c1.
What is the InChIKey of (5-methyl-1,3-benzothiazol-2-yl)sulfanium?
The InChIKey is ILDUPWKUQLPLKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7NS2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)/p+1.
What are the key properties of (5-methyl-1,3-benzothiazol-2-yl)sulfanium?
(5-methyl-1,3-benzothiazol-2-yl)sulfanium has a molecular weight of 182.29 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-benzothiazol-2-yl)sulfanium is sourced from PubChem (CID 23515219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).