9-methylsulfinylnonyl thiocyanate

C11H21NOS2 — CID 141341789

IUPAC9-methylsulfinylnonyl thiocyanate
SMILESCS(=O)CCCCCCCCCSC#N
InChIInChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-14-11-12/h2-10H2,1H3
InChIKeySLUHXWOIHOURSA-UHFFFAOYSA-N
MW247.43 g/mol
LogP3.31
Rot. Bonds10

About 9-methylsulfinylnonyl thiocyanate

9-methylsulfinylnonyl thiocyanate (PubChem CID 141341789) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is 9-methylsulfinylnonyl thiocyanate.

Molecular Properties

Compound Name9-methylsulfinylnonyl thiocyanate
PubChem CID141341789
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name9-methylsulfinylnonyl thiocyanate
SMILESCS(=O)CCCCCCCCCSC#N
InChIInChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-14-11-12/h2-10H2,1H3
InChIKeySLUHXWOIHOURSA-UHFFFAOYSA-N
XLogP3.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(Methylsulphinyl)dodecane
CID 18319
Decyl methyl sulfoxide
CID 65111
6-Methylsulfinylhexyl thiocyanate
CID 44613701
1-Cyano-8-(methylsulfinyl)octane
CID 85993300
1-Cyano-8-(methylsulfinyl)heptane
CID 121232644
1,10-Di(methanesulfinyl)decane
CID 34190
9-[(S)-methylsulfinyl]nonanenitrile
CID 163023074
1-Methanesulfinyloctane
CID 2754342
Tridecane, 1-(methylsulfinyl)-
CID 11322578
Methyl undecyl sulfoxide
CID 13679564
2-Methylsulfinyloctane
CID 14024916
n-Nonyl methyl sulfoxide
CID 21258636

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfinylnonyl thiocyanate?
The IUPAC name of 9-methylsulfinylnonyl thiocyanate (CID 141341789) is 9-methylsulfinylnonyl thiocyanate.
What is the SMILES notation for 9-methylsulfinylnonyl thiocyanate?
The canonical SMILES for 9-methylsulfinylnonyl thiocyanate is CS(=O)CCCCCCCCCSC#N.
What is the InChIKey of 9-methylsulfinylnonyl thiocyanate?
The InChIKey is SLUHXWOIHOURSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-15(13)10-8-6-4-2-3-5-7-9-14-11-12/h2-10H2,1H3.
What are the key properties of 9-methylsulfinylnonyl thiocyanate?
9-methylsulfinylnonyl thiocyanate has a molecular weight of 247.43 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfinylnonyl thiocyanate is sourced from PubChem (CID 141341789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).