2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate

C10H13NO3S2 — CID 150420321

IUPAC2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CSc2ccccc21
InChIInChI=1S/C10H13NO3S2/c1-16(12,13)14-7-6-11-8-15-10-5-3-2-4-9(10)11/h2-5H,6-8H2,1H3
InChIKeyHHQFPWMSFKHESW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.53
Rot. Bonds4

About 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate

2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate (PubChem CID 150420321) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
PubChem CID150420321
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CSc2ccccc21
InChIInChI=1S/C10H13NO3S2/c1-16(12,13)14-7-6-11-8-15-10-5-3-2-4-9(10)11/h2-5H,6-8H2,1H3
InChIKeyHHQFPWMSFKHESW-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate (CID 150420321) is 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate is CS(=O)(=O)OCCN1CSc2ccccc21.
What is the InChIKey of 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate?
The InChIKey is HHQFPWMSFKHESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-16(12,13)14-7-6-11-8-15-10-5-3-2-4-9(10)11/h2-5H,6-8H2,1H3.
What are the key properties of 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate?
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate has a molecular weight of 259.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 150420321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).