ethane;2-hydroxyethoxy thiocyanate

C5H11NO2S — CID 143541076

IUPACethane;2-hydroxyethoxy thiocyanate
SMILESCC.N#CSOCCO
InChIInChI=1S/C3H5NO2S.C2H6/c4-3-7-6-2-1-5;1-2/h5H,1-2H2;1-2H3
InChIKeyDWOOLJHMRLWIRD-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.15
Rot. Bonds3

About ethane;2-hydroxyethoxy thiocyanate

ethane;2-hydroxyethoxy thiocyanate (PubChem CID 143541076) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is ethane;2-hydroxyethoxy thiocyanate.

Molecular Properties

Compound Nameethane;2-hydroxyethoxy thiocyanate
PubChem CID143541076
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Nameethane;2-hydroxyethoxy thiocyanate
SMILESCC.N#CSOCCO
InChIInChI=1S/C3H5NO2S.C2H6/c4-3-7-6-2-1-5;1-2/h5H,1-2H2;1-2H3
InChIKeyDWOOLJHMRLWIRD-UHFFFAOYSA-N
XLogP1.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethane;2-hydroxyethoxy thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 159638520
ethane;2-methoxyethanol
CID 175109361
2-(2-hydroxyethoxy)ethanol;dihydrate
CID 22572092
ethane-1,2-diol;sulfanyl thiocyanate
CID 23454207
hydrogen peroxide;hydroperoxy thiocyanate
CID 88608666
ethane-1,2-diol;1-methoxyethyl thiocyanate
CID 88758814
2-[2-(2-methoxyethoxy)acetyl]propanedinitrile
CID 90789263
bis(2-hydroxyethoxy)boranylformonitrile
CID 101086924
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(2-methylbut-2-enoxy)ethanol
CID 87196031
2-(2-hydroxyethoxy)pentanenitrile
CID 103375829
2-(2-hydroxyethoxy)-2-methylbutanenitrile
CID 103376048

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxyethoxy thiocyanate?
The IUPAC name of ethane;2-hydroxyethoxy thiocyanate (CID 143541076) is ethane;2-hydroxyethoxy thiocyanate.
What is the SMILES notation for ethane;2-hydroxyethoxy thiocyanate?
The canonical SMILES for ethane;2-hydroxyethoxy thiocyanate is CC.N#CSOCCO.
What is the InChIKey of ethane;2-hydroxyethoxy thiocyanate?
The InChIKey is DWOOLJHMRLWIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2S.C2H6/c4-3-7-6-2-1-5;1-2/h5H,1-2H2;1-2H3.
What are the key properties of ethane;2-hydroxyethoxy thiocyanate?
ethane;2-hydroxyethoxy thiocyanate has a molecular weight of 149.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxyethoxy thiocyanate is sourced from PubChem (CID 143541076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).