6-thiocyanatohexyl butanoate

C11H19NO2S — CID 129069436

IUPAC6-thiocyanatohexyl butanoate
SMILESCCCC(=O)OCCCCCCSC#N
InChIInChI=1S/C11H19NO2S/c1-2-7-11(13)14-8-5-3-4-6-9-15-10-12/h2-9H2,1H3
InChIKeyYRRYHKQYFVQLQD-UHFFFAOYSA-N
MW229.34 g/mol
LogP3.10
Rot. Bonds9

About 6-thiocyanatohexyl butanoate

6-thiocyanatohexyl butanoate (PubChem CID 129069436) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 6-thiocyanatohexyl butanoate.

Molecular Properties

Compound Name6-thiocyanatohexyl butanoate
PubChem CID129069436
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name6-thiocyanatohexyl butanoate
SMILESCCCC(=O)OCCCCCCSC#N
InChIInChI=1S/C11H19NO2S/c1-2-7-11(13)14-8-5-3-4-6-9-15-10-12/h2-9H2,1H3
InChIKeyYRRYHKQYFVQLQD-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
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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Related Compounds

12-thiocyanatododecyl acetate
CID 129069437
pentadecyl butanoate
CID 560582
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
6-aminohexyl butanoate
CID 15683407
4-butanoyloxybutyl heptanoate
CID 176849500
[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
CID 151253081
CID 161369205
CID 161369205
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
8-[8-butanoyloxyoctoxy(hydroxy)phosphoryl]oxyoctyl butanoate
CID 139925162
2-tetradecylsulfanylethyl butanoate
CID 167110320
3-thiocyanatopropyl acetate
CID 10820856

Frequently Asked Questions

What is the IUPAC name of 6-thiocyanatohexyl butanoate?
The IUPAC name of 6-thiocyanatohexyl butanoate (CID 129069436) is 6-thiocyanatohexyl butanoate.
What is the SMILES notation for 6-thiocyanatohexyl butanoate?
The canonical SMILES for 6-thiocyanatohexyl butanoate is CCCC(=O)OCCCCCCSC#N.
What is the InChIKey of 6-thiocyanatohexyl butanoate?
The InChIKey is YRRYHKQYFVQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-2-7-11(13)14-8-5-3-4-6-9-15-10-12/h2-9H2,1H3.
What are the key properties of 6-thiocyanatohexyl butanoate?
6-thiocyanatohexyl butanoate has a molecular weight of 229.34 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiocyanatohexyl butanoate is sourced from PubChem (CID 129069436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).