1-phenylselanyloctan-2-yl thiocyanate

C15H21NSSe — CID 10520169

IUPAC1-phenylselanyloctan-2-yl thiocyanate
SMILESCCCCCCC(C[Se]c1ccccc1)SC#N
InChIInChI=1S/C15H21NSSe/c1-2-3-4-6-9-14(17-13-16)12-18-15-10-7-5-8-11-15/h5,7-8,10-11,14H,2-4,6,9,12H2,1H3
InChIKeyOYGCWEWTGLJVKC-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.99
Rot. Bonds9

About 1-phenylselanyloctan-2-yl thiocyanate

1-phenylselanyloctan-2-yl thiocyanate (PubChem CID 10520169) has the molecular formula C15H21NSSe and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-phenylselanyloctan-2-yl thiocyanate.

Molecular Properties

Compound Name1-phenylselanyloctan-2-yl thiocyanate
PubChem CID10520169
Molecular FormulaC15H21NSSe
Molecular Weight326.37 g/mol
Exact Mass327.06
IUPAC Name1-phenylselanyloctan-2-yl thiocyanate
SMILESCCCCCCC(C[Se]c1ccccc1)SC#N
InChIInChI=1S/C15H21NSSe/c1-2-3-4-6-9-14(17-13-16)12-18-15-10-7-5-8-11-15/h5,7-8,10-11,14H,2-4,6,9,12H2,1H3
InChIKeyOYGCWEWTGLJVKC-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.99
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-phenylselanyloctan-2-ol
CID 71415328
2-(1-phenylselanylhexan-2-yl)propanedinitrile
CID 134841956
4-phenylselanyldecanenitrile
CID 11781797
1-phenylselanylheptylselanylbenzene
CID 10993276
4-(2-phenylethylsulfanyl)undecanenitrile
CID 122214311
pentadecan-3-ylsulfanylbenzene
CID 22237783
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
2-phenoxynonanenitrile
CID 68573362
N-(1-phenylselanylhexan-2-yl)acetamide
CID 12758741
2-benzyltetradecylbenzene
CID 22920205

Frequently Asked Questions

What is the IUPAC name of 1-phenylselanyloctan-2-yl thiocyanate?
The IUPAC name of 1-phenylselanyloctan-2-yl thiocyanate (CID 10520169) is 1-phenylselanyloctan-2-yl thiocyanate.
What is the SMILES notation for 1-phenylselanyloctan-2-yl thiocyanate?
The canonical SMILES for 1-phenylselanyloctan-2-yl thiocyanate is CCCCCCC(C[Se]c1ccccc1)SC#N.
What is the InChIKey of 1-phenylselanyloctan-2-yl thiocyanate?
The InChIKey is OYGCWEWTGLJVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NSSe/c1-2-3-4-6-9-14(17-13-16)12-18-15-10-7-5-8-11-15/h5,7-8,10-11,14H,2-4,6,9,12H2,1H3.
What are the key properties of 1-phenylselanyloctan-2-yl thiocyanate?
1-phenylselanyloctan-2-yl thiocyanate has a molecular weight of 326.37 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylselanyloctan-2-yl thiocyanate is sourced from PubChem (CID 10520169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).