12-thiocyanatododecyl acetate

C15H27NO2S — CID 129069437

IUPAC12-thiocyanatododecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCSC#N
InChIInChI=1S/C15H27NO2S/c1-15(17)18-12-10-8-6-4-2-3-5-7-9-11-13-19-14-16/h2-13H2,1H3
InChIKeyLFEOASMSMMKBSA-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.66
Rot. Bonds13

About 12-thiocyanatododecyl acetate

12-thiocyanatododecyl acetate (PubChem CID 129069437) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 12-thiocyanatododecyl acetate.

Molecular Properties

Compound Name12-thiocyanatododecyl acetate
PubChem CID129069437
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name12-thiocyanatododecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCSC#N
InChIInChI=1S/C15H27NO2S/c1-15(17)18-12-10-8-6-4-2-3-5-7-9-11-13-19-14-16/h2-13H2,1H3
InChIKeyLFEOASMSMMKBSA-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'}

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Related Compounds

9-thiocyanatononyl acetate
CID 129069422
3-thiocyanatopropyl acetate
CID 10820856
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
6-thiocyanatohexyl butanoate
CID 129069436
11-acetyloxyundecyl acetate
CID 87784419
10-thiocyanatodecyl prop-2-enoate
CID 15153835
ethyl 5-thiocyanatopentanoate
CID 86008958
methyl 5-thiocyanatopentanoate
CID 137495366
azane;tetradecyl acetate
CID 87432458
8-sulfanyloctyl acetate
CID 19068319
alumane;hexyl acetate
CID 174832794
11-sulfanylundecyl acetate
CID 101045220

Frequently Asked Questions

What is the IUPAC name of 12-thiocyanatododecyl acetate?
The IUPAC name of 12-thiocyanatododecyl acetate (CID 129069437) is 12-thiocyanatododecyl acetate.
What is the SMILES notation for 12-thiocyanatododecyl acetate?
The canonical SMILES for 12-thiocyanatododecyl acetate is CC(=O)OCCCCCCCCCCCCSC#N.
What is the InChIKey of 12-thiocyanatododecyl acetate?
The InChIKey is LFEOASMSMMKBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-15(17)18-12-10-8-6-4-2-3-5-7-9-11-13-19-14-16/h2-13H2,1H3.
What are the key properties of 12-thiocyanatododecyl acetate?
12-thiocyanatododecyl acetate 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 12-thiocyanatododecyl acetate is sourced from PubChem (CID 129069437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).