2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium

C9H12NS+ — CID 59289934

IUPAC2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium
SMILESCc1sc2c([n+]1C)=CCCC=2
InChIInChI=1S/C9H12NS/c1-7-10(2)8-5-3-4-6-9(8)11-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyJXDHXGYWJQSKGA-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.24
Rot. Bonds

About 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium

2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium (PubChem CID 59289934) has the molecular formula C9H12NS+ and a molecular weight of 166.27 g/mol. Its IUPAC name is 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium
PubChem CID59289934
Molecular FormulaC9H12NS+
Molecular Weight166.27 g/mol
Exact Mass166.07
IUPAC Name2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium
SMILESCc1sc2c([n+]1C)=CCCC=2
InChIInChI=1S/C9H12NS/c1-7-10(2)8-5-3-4-6-9(8)11-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyJXDHXGYWJQSKGA-UHFFFAOYSA-N
XLogP0.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5,6-dihydro-1,3-benzothiazole
CID 20096831
2,5-Dimethyl-5,6-dihydro-1,3-benzothiazole
CID 67596976
2,6-Dimethyl-5,6-dihydro-1,3-benzothiazole
CID 89217474
2-Propan-2-yl-5,6-dihydro-1,3-benzothiazole
CID 121464737
(4E,5E)-2-methyl-4,5-di(propylidene)-1,3-thiazole
CID 126659416
CID 141767278
CID 141767278
(4E,5E)-4-ethylidene-2-methyl-5-propylidene-1,3-thiazole
CID 142178506
Ethane;2-methyl-5,6-dihydro-1,3-benzothiazole
CID 143098239
2,4-Dimethyl-5,6-dihydro-1,3-benzothiazole
CID 143310988
ethane;(4E,5E)-5-ethylidene-2-methyl-4-propylidene-1,3-thiazole
CID 143545090
5,6-Dihydro-1,3-benzothiazole;ethane
CID 145058029
3-Ethyl-2-methyl-5,6-dihydro-1,3-benzothiazol-3-ium
CID 166820603

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium?
The IUPAC name of 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium (CID 59289934) is 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium?
The canonical SMILES for 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium is Cc1sc2c([n+]1C)=CCCC=2.
What is the InChIKey of 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium?
The InChIKey is JXDHXGYWJQSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NS/c1-7-10(2)8-5-3-4-6-9(8)11-7/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium?
2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium has a molecular weight of 166.27 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6-dihydro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).