3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide

C11H11BrNS2+ — CID 161296254

IUPAC3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide
SMILESBr.C#CCSc1sc2ccccc2[n+]1C
InChIInChI=1S/C11H10NS2.BrH/c1-3-8-13-11-12(2)9-6-4-5-7-10(9)14-11;/h1,4-7H,8H2,2H3;1H/q+1;
InChIKeyMHCWUAHAIKFQFT-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.03
Rot. Bonds2

About 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide

3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide (PubChem CID 161296254) has the molecular formula C11H11BrNS2+ and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide.

Molecular Properties

Compound Name3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide
PubChem CID161296254
Molecular FormulaC11H11BrNS2+
Molecular Weight301.25 g/mol
Exact Mass299.95
IUPAC Name3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide
SMILESBr.C#CCSc1sc2ccccc2[n+]1C
InChIInChI=1S/C11H10NS2.BrH/c1-3-8-13-11-12(2)9-6-4-5-7-10(9)14-11;/h1,4-7H,8H2,2H3;1H/q+1;
InChIKeyMHCWUAHAIKFQFT-UHFFFAOYSA-N
XLogP3.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide?
The IUPAC name of 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide (CID 161296254) is 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide.
What is the SMILES notation for 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide?
The canonical SMILES for 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide is Br.C#CCSc1sc2ccccc2[n+]1C.
What is the InChIKey of 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide?
The InChIKey is MHCWUAHAIKFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NS2.BrH/c1-3-8-13-11-12(2)9-6-4-5-7-10(9)14-11;/h1,4-7H,8H2,2H3;1H/q+1;.
What are the key properties of 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide?
3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide has a molecular weight of 301.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-ynylsulfanyl-1,3-benzothiazol-3-ium;hydrobromide is sourced from PubChem (CID 161296254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).