ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate

C12H19NO2S — CID 18988116

IUPACethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCSC#N)CCCCC1
InChIInChI=1S/C12H19NO2S/c1-2-15-11(14)12(8-9-16-10-13)6-4-3-5-7-12/h2-9H2,1H3
InChIKeyXQGMIBRQRWSOSH-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.10
Rot. Bonds5

About ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate

ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate (PubChem CID 18988116) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate
PubChem CID18988116
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCSC#N)CCCCC1
InChIInChI=1S/C12H19NO2S/c1-2-15-11(14)12(8-9-16-10-13)6-4-3-5-7-12/h2-9H2,1H3
InChIKeyXQGMIBRQRWSOSH-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate (CID 18988116) is ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CCSC#N)CCCCC1.
What is the InChIKey of ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate?
The InChIKey is XQGMIBRQRWSOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-15-11(14)12(8-9-16-10-13)6-4-3-5-7-12/h2-9H2,1H3.
What are the key properties of ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate?
ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-thiocyanatoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18988116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).