9-octylheptadecan-9-yl thiocyanate

C26H51NS — CID 57184899

IUPAC9-octylheptadecan-9-yl thiocyanate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)SC#N
InChIInChI=1S/C26H51NS/c1-4-7-10-13-16-19-22-26(28-25-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyXHMDQQIGUCVCKQ-UHFFFAOYSA-N
MW409.77 g/mol
LogP10.19
Rot. Bonds22

About 9-octylheptadecan-9-yl thiocyanate

9-octylheptadecan-9-yl thiocyanate (PubChem CID 57184899) has the molecular formula C26H51NS and a molecular weight of 409.77 g/mol. Its IUPAC name is 9-octylheptadecan-9-yl thiocyanate.

Molecular Properties

Compound Name9-octylheptadecan-9-yl thiocyanate
PubChem CID57184899
Molecular FormulaC26H51NS
Molecular Weight409.77 g/mol
Exact Mass409.37
IUPAC Name9-octylheptadecan-9-yl thiocyanate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)SC#N
InChIInChI=1S/C26H51NS/c1-4-7-10-13-16-19-22-26(28-25-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyXHMDQQIGUCVCKQ-UHFFFAOYSA-N
XLogP10.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.77
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
CID 90746294
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
heptane;hydrate
CID 57468513
[cyano(octylsulfanyl)phosphanyl]formonitrile
CID 140972699
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062
12-undecyltricosan-12-ylphosphane;hydrate
CID 173445625

Frequently Asked Questions

What is the IUPAC name of 9-octylheptadecan-9-yl thiocyanate?
The IUPAC name of 9-octylheptadecan-9-yl thiocyanate (CID 57184899) is 9-octylheptadecan-9-yl thiocyanate.
What is the SMILES notation for 9-octylheptadecan-9-yl thiocyanate?
The canonical SMILES for 9-octylheptadecan-9-yl thiocyanate is CCCCCCCCC(CCCCCCCC)(CCCCCCCC)SC#N.
What is the InChIKey of 9-octylheptadecan-9-yl thiocyanate?
The InChIKey is XHMDQQIGUCVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NS/c1-4-7-10-13-16-19-22-26(28-25-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 9-octylheptadecan-9-yl thiocyanate?
9-octylheptadecan-9-yl thiocyanate has a molecular weight of 409.77 g/mol, XLogP of 10.19, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octylheptadecan-9-yl thiocyanate is sourced from PubChem (CID 57184899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).