ethyl 1-thiocyanatoethyl carbonate

C6H9NO3S — CID 14026954

IUPACethyl 1-thiocyanatoethyl carbonate
SMILESCCOC(=O)OC(C)SC#N
InChIInChI=1S/C6H9NO3S/c1-3-9-6(8)10-5(2)11-4-7/h5H,3H2,1-2H3
InChIKeyZHKOKVMAQBXICA-UHFFFAOYSA-N
MW175.21 g/mol
LogP1.72
Rot. Bonds3

About ethyl 1-thiocyanatoethyl carbonate

ethyl 1-thiocyanatoethyl carbonate (PubChem CID 14026954) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is ethyl 1-thiocyanatoethyl carbonate.

Molecular Properties

Compound Nameethyl 1-thiocyanatoethyl carbonate
PubChem CID14026954
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Nameethyl 1-thiocyanatoethyl carbonate
SMILESCCOC(=O)OC(C)SC#N
InChIInChI=1S/C6H9NO3S/c1-3-9-6(8)10-5(2)11-4-7/h5H,3H2,1-2H3
InChIKeyZHKOKVMAQBXICA-UHFFFAOYSA-N
XLogP1.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

benzyl 1-thiocyanatoethyl carbonate
CID 14026956
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
ethyl 1-fluoroethyl carbonate
CID 11491942
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
but-3-en-2-yl ethyl carbonate
CID 11137281
1-cyclopropylethyl ethyl carbonate
CID 173016533
dicyanomethoxycarbonyloxyperoxy ethyl carbonate
CID 54060362
CID 175796855
CID 175796855

Frequently Asked Questions

What is the IUPAC name of ethyl 1-thiocyanatoethyl carbonate?
The IUPAC name of ethyl 1-thiocyanatoethyl carbonate (CID 14026954) is ethyl 1-thiocyanatoethyl carbonate.
What is the SMILES notation for ethyl 1-thiocyanatoethyl carbonate?
The canonical SMILES for ethyl 1-thiocyanatoethyl carbonate is CCOC(=O)OC(C)SC#N.
What is the InChIKey of ethyl 1-thiocyanatoethyl carbonate?
The InChIKey is ZHKOKVMAQBXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-3-9-6(8)10-5(2)11-4-7/h5H,3H2,1-2H3.
What are the key properties of ethyl 1-thiocyanatoethyl carbonate?
ethyl 1-thiocyanatoethyl carbonate has a molecular weight of 175.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-thiocyanatoethyl carbonate is sourced from PubChem (CID 14026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).