6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine

C11H11N2O2S2+ — CID 52904067

IUPAC6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine
SMILESC#CC[n+]1c(N)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C11H10N2O2S2/c1-3-6-13-9-5-4-8(17(2,14)15)7-10(9)16-11(13)12/h1,4-5,7,12H,6H2,2H3/p+1
InChIKeyOLXFLPLAILCEPR-UHFFFAOYSA-O
MW267.35 g/mol
LogP0.81
Rot. Bonds2

About 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine

6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine (PubChem CID 52904067) has the molecular formula C11H11N2O2S2+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

Compound Name6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine
PubChem CID52904067
Molecular FormulaC11H11N2O2S2+
Molecular Weight267.35 g/mol
Exact Mass267.03
IUPAC Name6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine
SMILESC#CC[n+]1c(N)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C11H10N2O2S2/c1-3-6-13-9-5-4-8(17(2,14)15)7-10(9)16-11(13)12/h1,4-5,7,12H,6H2,2H3/p+1
InChIKeyOLXFLPLAILCEPR-UHFFFAOYSA-O
XLogP0.81
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-methylsulfanyl-6-methylsulfonyl-1,3-benzothiazol-3-ium
CID 20605146
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4573862
3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106904
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
CID 52904047
(2-amino-4-methylsulfonylphenyl)methanol
CID 139269655
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4526142
6-methylsulfonylnaphthalen-2-amine
CID 23423665
1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
CID 170894899

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine?
The IUPAC name of 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine (CID 52904067) is 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine.
What is the SMILES notation for 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine?
The canonical SMILES for 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine is C#CC[n+]1c(N)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine?
The InChIKey is OLXFLPLAILCEPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O2S2/c1-3-6-13-9-5-4-8(17(2,14)15)7-10(9)16-11(13)12/h1,4-5,7,12H,6H2,2H3/p+1.
What are the key properties of 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine?
6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 267.35 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 52904067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).