acetic acid;sulfanediol

C2H6O4S — CID 87083890

IUPACacetic acid;sulfanediol
SMILESCC(=O)O.OSO
InChIInChI=1S/C2H4O2.H2O2S/c1-2(3)4;1-3-2/h1H3,(H,3,4);1-2H
InChIKeyWJVJATRFZRFLEG-UHFFFAOYSA-N
MW126.13 g/mol
LogP0.76
Rot. Bonds

About acetic acid;sulfanediol

acetic acid;sulfanediol (PubChem CID 87083890) has the molecular formula C2H6O4S and a molecular weight of 126.13 g/mol. Its IUPAC name is acetic acid;sulfanediol.

Molecular Properties

Compound Nameacetic acid;sulfanediol
PubChem CID87083890
Molecular FormulaC2H6O4S
Molecular Weight126.13 g/mol
Exact Mass126.00
IUPAC Nameacetic acid;sulfanediol
SMILESCC(=O)O.OSO
InChIInChI=1S/C2H4O2.H2O2S/c1-2(3)4;1-3-2/h1H3,(H,3,4);1-2H
InChIKeyWJVJATRFZRFLEG-UHFFFAOYSA-N
XLogP0.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid
CID 158444727
acetic acid;stibane
CID 173054099
acetic acid;methanol
CID 173388753
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051
acetic acid;cobalt
CID 54602348
acetic acid;cobalt
CID 59294242
acetic acid;tris(yttrium)
CID 59994727
acetic acid;nickel(2+)
CID 22169473
acetic acid;vanadium
CID 173443465
acetic acid;ruthenium
CID 175502908
acetic acid;germane
CID 174334920

Frequently Asked Questions

What is the IUPAC name of acetic acid;sulfanediol?
The IUPAC name of acetic acid;sulfanediol (CID 87083890) is acetic acid;sulfanediol.
What is the SMILES notation for acetic acid;sulfanediol?
The canonical SMILES for acetic acid;sulfanediol is CC(=O)O.OSO.
What is the InChIKey of acetic acid;sulfanediol?
The InChIKey is WJVJATRFZRFLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.H2O2S/c1-2(3)4;1-3-2/h1H3,(H,3,4);1-2H.
What are the key properties of acetic acid;sulfanediol?
acetic acid;sulfanediol has a molecular weight of 126.13 g/mol, XLogP of 0.76, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;sulfanediol is sourced from PubChem (CID 87083890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).