ethane-1,2-diol;1-methoxyethyl thiocyanate

C6H13NO3S — CID 88758814

IUPACethane-1,2-diol;1-methoxyethyl thiocyanate
SMILESCOC(C)SC#N.OCCO
InChIInChI=1S/C4H7NOS.C2H6O2/c1-4(6-2)7-3-5;3-1-2-4/h4H,1-2H3;3-4H,1-2H2
InChIKeyYNSALNGOYPMKDM-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.16
Rot. Bonds3

About ethane-1,2-diol;1-methoxyethyl thiocyanate

ethane-1,2-diol;1-methoxyethyl thiocyanate (PubChem CID 88758814) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is ethane-1,2-diol;1-methoxyethyl thiocyanate.

Molecular Properties

Compound Nameethane-1,2-diol;1-methoxyethyl thiocyanate
PubChem CID88758814
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Nameethane-1,2-diol;1-methoxyethyl thiocyanate
SMILESCOC(C)SC#N.OCCO
InChIInChI=1S/C4H7NOS.C2H6O2/c1-4(6-2)7-3-5;3-1-2-4/h4H,1-2H3;3-4H,1-2H2
InChIKeyYNSALNGOYPMKDM-UHFFFAOYSA-N
XLogP0.16
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;methoxymethanediol
CID 88839057
ethyl 1-thiocyanatoethyl carbonate
CID 14026954
ethane-1,2-diol;ethene;methoxymethane
CID 173052211
ethane-1,2-diol;sulfanyl thiocyanate
CID 23454207
1-methoxy-1-(1-methoxyethyldisulfanyl)ethane
CID 22328291
methoxymethane;propane-1,2-diol
CID 23435252
acetonitrile;ethane-1,2-diol;ethene
CID 130408546
ethane-1,2-diol;bis(propanenitrile);hydrate
CID 173496887
ethane;2-hydroxyethoxy thiocyanate
CID 143541076
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
acetonitrile;3-methylbutan-1-ol
CID 161349190
methoxymethane;bis(propan-1-ol)
CID 137366988

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-methoxyethyl thiocyanate?
The IUPAC name of ethane-1,2-diol;1-methoxyethyl thiocyanate (CID 88758814) is ethane-1,2-diol;1-methoxyethyl thiocyanate.
What is the SMILES notation for ethane-1,2-diol;1-methoxyethyl thiocyanate?
The canonical SMILES for ethane-1,2-diol;1-methoxyethyl thiocyanate is COC(C)SC#N.OCCO.
What is the InChIKey of ethane-1,2-diol;1-methoxyethyl thiocyanate?
The InChIKey is YNSALNGOYPMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS.C2H6O2/c1-4(6-2)7-3-5;3-1-2-4/h4H,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-methoxyethyl thiocyanate?
ethane-1,2-diol;1-methoxyethyl thiocyanate has a molecular weight of 179.24 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-methoxyethyl thiocyanate is sourced from PubChem (CID 88758814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).