9-thiocyanatononyl acetate

C12H21NO2S — CID 129069422

IUPAC9-thiocyanatononyl acetate
SMILESCC(=O)OCCCCCCCCCSC#N
InChIInChI=1S/C12H21NO2S/c1-12(14)15-9-7-5-3-2-4-6-8-10-16-11-13/h2-10H2,1H3
InChIKeyGIDXHINZXYTNKN-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.49
Rot. Bonds10

About 9-thiocyanatononyl acetate

9-thiocyanatononyl acetate (PubChem CID 129069422) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 9-thiocyanatononyl acetate.

Molecular Properties

Compound Name9-thiocyanatononyl acetate
PubChem CID129069422
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name9-thiocyanatononyl acetate
SMILESCC(=O)OCCCCCCCCCSC#N
InChIInChI=1S/C12H21NO2S/c1-12(14)15-9-7-5-3-2-4-6-8-10-16-11-13/h2-10H2,1H3
InChIKeyGIDXHINZXYTNKN-UHFFFAOYSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.49
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

12-thiocyanatododecyl acetate
CID 129069437
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 9-thiocyanatononyl acetate?
The IUPAC name of 9-thiocyanatononyl acetate (CID 129069422) is 9-thiocyanatononyl acetate.
What is the SMILES notation for 9-thiocyanatononyl acetate?
The canonical SMILES for 9-thiocyanatononyl acetate is CC(=O)OCCCCCCCCCSC#N.
What is the InChIKey of 9-thiocyanatononyl acetate?
The InChIKey is GIDXHINZXYTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(14)15-9-7-5-3-2-4-6-8-10-16-11-13/h2-10H2,1H3.
What are the key properties of 9-thiocyanatononyl acetate?
9-thiocyanatononyl acetate has a molecular weight of 243.37 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiocyanatononyl acetate is sourced from PubChem (CID 129069422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).