ethyl hydrogen carbonate;thiocyanic acid

C4H7NO3S — CID 172772305

IUPACethyl hydrogen carbonate;thiocyanic acid
SMILESCCOC(=O)O.N#CS
InChIInChI=1S/C3H6O3.CHNS/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H,4,5);3H
InChIKeyNCXPOUKBKZHHIC-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.10
Rot. Bonds1

About ethyl hydrogen carbonate;thiocyanic acid

ethyl hydrogen carbonate;thiocyanic acid (PubChem CID 172772305) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is ethyl hydrogen carbonate;thiocyanic acid.

Molecular Properties

Compound Nameethyl hydrogen carbonate;thiocyanic acid
PubChem CID172772305
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Nameethyl hydrogen carbonate;thiocyanic acid
SMILESCCOC(=O)O.N#CS
InChIInChI=1S/C3H6O3.CHNS/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H,4,5);3H
InChIKeyNCXPOUKBKZHHIC-UHFFFAOYSA-N
XLogP1.10
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen carbonate;thiocyanic acid?
The IUPAC name of ethyl hydrogen carbonate;thiocyanic acid (CID 172772305) is ethyl hydrogen carbonate;thiocyanic acid.
What is the SMILES notation for ethyl hydrogen carbonate;thiocyanic acid?
The canonical SMILES for ethyl hydrogen carbonate;thiocyanic acid is CCOC(=O)O.N#CS.
What is the InChIKey of ethyl hydrogen carbonate;thiocyanic acid?
The InChIKey is NCXPOUKBKZHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.CHNS/c1-2-6-3(4)5;2-1-3/h2H2,1H3,(H,4,5);3H.
What are the key properties of ethyl hydrogen carbonate;thiocyanic acid?
ethyl hydrogen carbonate;thiocyanic acid has a molecular weight of 149.17 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen carbonate;thiocyanic acid is sourced from PubChem (CID 172772305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).