2-thiocyanatoethyl dodecanoate

C15H27NO2S — CID 9319

IUPAC2-thiocyanatoethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCSC#N
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3
InChIKeyDXTLBEQSVNRVKT-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.66
Rot. Bonds13

About 2-thiocyanatoethyl dodecanoate

2-thiocyanatoethyl dodecanoate (PubChem CID 9319) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2-thiocyanatoethyl dodecanoate.

Molecular Properties

Compound Name2-thiocyanatoethyl dodecanoate
PubChem CID9319
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2-thiocyanatoethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCSC#N
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3
InChIKeyDXTLBEQSVNRVKT-UHFFFAOYSA-N
XLogP4.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.66
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'}

Analyze 2-thiocyanatoethyl dodecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-thiocyanatoethyl dodecanoate?
The IUPAC name of 2-thiocyanatoethyl dodecanoate (CID 9319) is 2-thiocyanatoethyl dodecanoate.
What is the SMILES notation for 2-thiocyanatoethyl dodecanoate?
The canonical SMILES for 2-thiocyanatoethyl dodecanoate is CCCCCCCCCCCC(=O)OCCSC#N.
What is the InChIKey of 2-thiocyanatoethyl dodecanoate?
The InChIKey is DXTLBEQSVNRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3.
What are the key properties of 2-thiocyanatoethyl dodecanoate?
2-thiocyanatoethyl dodecanoate has a molecular weight of 285.45 g/mol, XLogP of 4.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanatoethyl dodecanoate is sourced from PubChem (CID 9319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).