2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate

C9H8NO3S3- — CID 3789139

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSc1nc2ccccc2s1
InChIInChI=1S/C9H9NO3S3/c11-16(12,13)6-5-14-9-10-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,11,12,13)/p-1
InChIKeyXZFJLUPWIGQXBU-UHFFFAOYSA-M
MW274.37 g/mol
LogP1.93
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate

2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate (PubChem CID 3789139) has the molecular formula C9H8NO3S3- and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
PubChem CID3789139
Molecular FormulaC9H8NO3S3-
Molecular Weight274.37 g/mol
Exact Mass273.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])CCSc1nc2ccccc2s1
InChIInChI=1S/C9H9NO3S3/c11-16(12,13)6-5-14-9-10-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,11,12,13)/p-1
InChIKeyXZFJLUPWIGQXBU-UHFFFAOYSA-M
XLogP1.93
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole
CID 3360912
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
CID 13168236

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate (CID 3789139) is 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate is O=S(=O)([O-])CCSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate?
The InChIKey is XZFJLUPWIGQXBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO3S3/c11-16(12,13)6-5-14-9-10-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,11,12,13)/p-1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate?
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate has a molecular weight of 274.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate is sourced from PubChem (CID 3789139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).