ethanesulfonic acid;ethanethiol

C4H12O3S2 — CID 22731724

IUPACethanesulfonic acid;ethanethiol
SMILESCCS.CCS(=O)(=O)O
InChIInChI=1S/C2H6O3S.C2H6S/c1-2-6(3,4)5;1-2-3/h2H2,1H3,(H,3,4,5);3H,2H2,1H3
InChIKeyBGVPFIUGPUOCDW-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.83
Rot. Bonds1

About ethanesulfonic acid;ethanethiol

ethanesulfonic acid;ethanethiol (PubChem CID 22731724) has the molecular formula C4H12O3S2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethanesulfonic acid;ethanethiol.

Molecular Properties

Compound Nameethanesulfonic acid;ethanethiol
PubChem CID22731724
Molecular FormulaC4H12O3S2
Molecular Weight172.27 g/mol
Exact Mass172.02
IUPAC Nameethanesulfonic acid;ethanethiol
SMILESCCS.CCS(=O)(=O)O
InChIInChI=1S/C2H6O3S.C2H6S/c1-2-6(3,4)5;1-2-3/h2H2,1H3,(H,3,4,5);3H,2H2,1H3
InChIKeyBGVPFIUGPUOCDW-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174503180
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;zinc
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sodium;ethanethiol;hydride;sulfuric acid
CID 173063169
CID 172802604
CID 172802604
ethanamine;ethanethiol;sulfuric acid
CID 175094408
butane;ethanesulfonic acid;propane
CID 174496199
ethanesulfonic acid;formic acid
CID 87503053
ethanesulfonic acid;urea
CID 159375044
ethanesulfonic acid;pentane
CID 174496196
ethanesulfonic acid;propane-1,3-diol
CID 87127973
N,N-diethylethanamine;ethanesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;ethanethiol?
The IUPAC name of ethanesulfonic acid;ethanethiol (CID 22731724) is ethanesulfonic acid;ethanethiol.
What is the SMILES notation for ethanesulfonic acid;ethanethiol?
The canonical SMILES for ethanesulfonic acid;ethanethiol is CCS.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;ethanethiol?
The InChIKey is BGVPFIUGPUOCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S.C2H6S/c1-2-6(3,4)5;1-2-3/h2H2,1H3,(H,3,4,5);3H,2H2,1H3.
What are the key properties of ethanesulfonic acid;ethanethiol?
ethanesulfonic acid;ethanethiol has a molecular weight of 172.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;ethanethiol is sourced from PubChem (CID 22731724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).