2-(disulfanyl)ethanol;ethane-1,2-diol

C4H12O3S2 — CID 175138684

IUPAC2-(disulfanyl)ethanol;ethane-1,2-diol
SMILESOCCO.OCCSS
InChIInChI=1S/C2H6O2.C2H6OS2/c3-1-2-4;3-1-2-5-4/h3-4H,1-2H2;3-4H,1-2H2
InChIKeyXXJPLIIFGGYSMQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP-0.47
Rot. Bonds3

About 2-(disulfanyl)ethanol;ethane-1,2-diol

2-(disulfanyl)ethanol;ethane-1,2-diol (PubChem CID 175138684) has the molecular formula C4H12O3S2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-(disulfanyl)ethanol;ethane-1,2-diol.

Molecular Properties

Compound Name2-(disulfanyl)ethanol;ethane-1,2-diol
PubChem CID175138684
Molecular FormulaC4H12O3S2
Molecular Weight172.27 g/mol
Exact Mass172.02
IUPAC Name2-(disulfanyl)ethanol;ethane-1,2-diol
SMILESOCCO.OCCSS
InChIInChI=1S/C2H6O2.C2H6OS2/c3-1-2-4;3-1-2-5-4/h3-4H,1-2H2;3-4H,1-2H2
InChIKeyXXJPLIIFGGYSMQ-UHFFFAOYSA-N
XLogP-0.47
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)ethanol;ethane-1,2-diol?
The IUPAC name of 2-(disulfanyl)ethanol;ethane-1,2-diol (CID 175138684) is 2-(disulfanyl)ethanol;ethane-1,2-diol.
What is the SMILES notation for 2-(disulfanyl)ethanol;ethane-1,2-diol?
The canonical SMILES for 2-(disulfanyl)ethanol;ethane-1,2-diol is OCCO.OCCSS.
What is the InChIKey of 2-(disulfanyl)ethanol;ethane-1,2-diol?
The InChIKey is XXJPLIIFGGYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.C2H6OS2/c3-1-2-4;3-1-2-5-4/h3-4H,1-2H2;3-4H,1-2H2.
What are the key properties of 2-(disulfanyl)ethanol;ethane-1,2-diol?
2-(disulfanyl)ethanol;ethane-1,2-diol has a molecular weight of 172.27 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)ethanol;ethane-1,2-diol is sourced from PubChem (CID 175138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).