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Taurosteine

C7H9NO4S2 — CID 3086612

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(thiophene-2-carbonylamino)ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccs1
InChIInChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12)
InChIKeyJJXDGYJCYKWEAI-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.37
Rot. Bonds4

About Taurosteine

Taurosteine (PubChem CID 3086612) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(thiophene-2-carbonylamino)ethanesulfonic acid.

Molecular Properties

Compound NameTaurosteine
PubChem CID3086612
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name2-(thiophene-2-carbonylamino)ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccs1
InChIInChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12)
InChIKeyJJXDGYJCYKWEAI-UHFFFAOYSA-N
XLogP0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexylthiophene-2-carboxamide
CID 855035
N-(1,1-dioxidotetrahydrothiophen-3-yl)thiophene-2-carboxamide
CID 2891912
N2-cyclopropylmethyl-4-(isopropylsulfonyl)-5-(methylthio)thiophene-2-carboxamide
CID 2820416
N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-2-carboxamide
CID 18573629
N-(3-methoxypropyl)thiophene-2-carboxamide
CID 2057652
N-[2-(thiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 710249
4-Diethylsulfamoyl-thiophene-2-carboxylic acid cyclohexylamide
CID 655038
N-(3-ethoxypropyl)thiophene-2-carboxamide
CID 2180987
5-bromo-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
CID 4655359

Frequently Asked Questions

What is the IUPAC name of Taurosteine?
The IUPAC name of Taurosteine (CID 3086612) is 2-(thiophene-2-carbonylamino)ethanesulfonic acid.
What is the SMILES notation for Taurosteine?
The canonical SMILES for Taurosteine is O=C(NCCS(=O)(=O)O)c1cccs1.
What is the InChIKey of Taurosteine?
The InChIKey is JJXDGYJCYKWEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c9-7(6-2-1-4-13-6)8-3-5-14(10,11)12/h1-2,4H,3,5H2,(H,8,9)(H,10,11,12).
What are the key properties of Taurosteine?
Taurosteine has a molecular weight of 235.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Taurosteine is sourced from PubChem (CID 3086612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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