ethane-1,2-diol;sulfanyl thiocyanate

C3H7NO2S2 — CID 23454207

IUPACethane-1,2-diol;sulfanyl thiocyanate
SMILESN#CSS.OCCO
InChIInChI=1S/C2H6O2.CHNS2/c3-1-2-4;2-1-4-3/h3-4H,1-2H2;3H
InChIKeyFGECJLQVCYMWQU-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.02
Rot. Bonds1

About ethane-1,2-diol;sulfanyl thiocyanate

ethane-1,2-diol;sulfanyl thiocyanate (PubChem CID 23454207) has the molecular formula C3H7NO2S2 and a molecular weight of 153.23 g/mol. Its IUPAC name is ethane-1,2-diol;sulfanyl thiocyanate.

Molecular Properties

Compound Nameethane-1,2-diol;sulfanyl thiocyanate
PubChem CID23454207
Molecular FormulaC3H7NO2S2
Molecular Weight153.23 g/mol
Exact Mass152.99
IUPAC Nameethane-1,2-diol;sulfanyl thiocyanate
SMILESN#CSS.OCCO
InChIInChI=1S/C2H6O2.CHNS2/c3-1-2-4;2-1-4-3/h3-4H,1-2H2;3H
InChIKeyFGECJLQVCYMWQU-UHFFFAOYSA-N
XLogP0.02
TPSA64.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 ethane-1,2-diol;sulfanyl thiocyanate?
The IUPAC name of ethane-1,2-diol;sulfanyl thiocyanate (CID 23454207) is ethane-1,2-diol;sulfanyl thiocyanate.
What is the SMILES notation for ethane-1,2-diol;sulfanyl thiocyanate?
The canonical SMILES for ethane-1,2-diol;sulfanyl thiocyanate is N#CSS.OCCO.
What is the InChIKey of ethane-1,2-diol;sulfanyl thiocyanate?
The InChIKey is FGECJLQVCYMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.CHNS2/c3-1-2-4;2-1-4-3/h3-4H,1-2H2;3H.
What are the key properties of ethane-1,2-diol;sulfanyl thiocyanate?
ethane-1,2-diol;sulfanyl thiocyanate has a molecular weight of 153.23 g/mol, XLogP of 0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;sulfanyl thiocyanate is sourced from PubChem (CID 23454207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).