[butyl(trimethyl)-λ5-phosphanyl] thiocyanate

C8H18NPS — CID 141227292

IUPAC[butyl(trimethyl)-λ5-phosphanyl] thiocyanate
SMILESCCCCP(C)(C)(C)SC#N
InChIInChI=1S/C8H18NPS/c1-5-6-7-10(2,3,4)11-8-9/h5-7H2,1-4H3
InChIKeyGIAWYEXPAUHDDV-UHFFFAOYSA-N
MW191.28 g/mol
LogP3.36
Rot. Bonds4

About [butyl(trimethyl)-λ5-phosphanyl] thiocyanate

[butyl(trimethyl)-λ5-phosphanyl] thiocyanate (PubChem CID 141227292) has the molecular formula C8H18NPS and a molecular weight of 191.28 g/mol. Its IUPAC name is [butyl(trimethyl)-λ5-phosphanyl] thiocyanate.

Molecular Properties

Compound Name[butyl(trimethyl)-λ5-phosphanyl] thiocyanate
PubChem CID141227292
Molecular FormulaC8H18NPS
Molecular Weight191.28 g/mol
Exact Mass191.09
IUPAC Name[butyl(trimethyl)-λ5-phosphanyl] thiocyanate
SMILESCCCCP(C)(C)(C)SC#N
InChIInChI=1S/C8H18NPS/c1-5-6-7-10(2,3,4)11-8-9/h5-7H2,1-4H3
InChIKeyGIAWYEXPAUHDDV-UHFFFAOYSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [butyl(trimethyl)-λ5-phosphanyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[tributyl(chloro)-lambda5-phosphanyl]acetonitrile
CID 14930216
tetrabutyl-(tetrabutyl-λ5-phosphanyl)-λ5-phosphane
CID 173272787
butyl-trihydroxy-methyl-λ5-phosphane
CID 87283068
hexane;tetrahydrate
CID 174107213
hexadecakis(pentane);dihydrate
CID 173099119
iodo-trimethyl-nonyl-λ5-phosphane
CID 140527821
9-octylheptadecan-9-yl thiocyanate
CID 57184899
1-aminohexyl thiocyanate
CID 57473016
molecular hydrogen;pentane
CID 173460731
heptane;hydrate
CID 57468513
tetrabutyl(fluoro)-lambda5-phosphane;dihydrofluoride
CID 14950742
2-butylsulfanylacetonitrile
CID 7567852

Frequently Asked Questions

What is the IUPAC name of [butyl(trimethyl)-λ5-phosphanyl] thiocyanate?
The IUPAC name of [butyl(trimethyl)-λ5-phosphanyl] thiocyanate (CID 141227292) is [butyl(trimethyl)-λ5-phosphanyl] thiocyanate.
What is the SMILES notation for [butyl(trimethyl)-λ5-phosphanyl] thiocyanate?
The canonical SMILES for [butyl(trimethyl)-λ5-phosphanyl] thiocyanate is CCCCP(C)(C)(C)SC#N.
What is the InChIKey of [butyl(trimethyl)-λ5-phosphanyl] thiocyanate?
The InChIKey is GIAWYEXPAUHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NPS/c1-5-6-7-10(2,3,4)11-8-9/h5-7H2,1-4H3.
What are the key properties of [butyl(trimethyl)-λ5-phosphanyl] thiocyanate?
[butyl(trimethyl)-λ5-phosphanyl] thiocyanate has a molecular weight of 191.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(trimethyl)-λ5-phosphanyl] thiocyanate is sourced from PubChem (CID 141227292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).