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

C10H11NO3S2 — CID 18932378

IUPAC1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1nc2ccccc2s1
InChIInChI=1S/C10H11NO3S2/c1-7(14-16(2,12)13)10-11-8-5-3-4-6-9(8)15-10/h3-7H,1-2H3
InChIKeyYTKAYNVMRQZAIH-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.33
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate (PubChem CID 18932378) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
PubChem CID18932378
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1nc2ccccc2s1
InChIInChI=1S/C10H11NO3S2/c1-7(14-16(2,12)13)10-11-8-5-3-4-6-9(8)15-10/h3-7H,1-2H3
InChIKeyYTKAYNVMRQZAIH-UHFFFAOYSA-N
XLogP2.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.33
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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Related Compounds

fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 24699449
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
CID 8804966
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate (CID 18932378) is 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate?
The InChIKey is YTKAYNVMRQZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-7(14-16(2,12)13)10-11-8-5-3-4-6-9(8)15-10/h3-7H,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate?
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate has a molecular weight of 257.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 18932378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).