[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate

C12H18N2S2 — CID 11379813

IUPAC[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate
SMILESCCCCCCCC/C(=C\SC#N)SC#N
InChIInChI=1S/C12H18N2S2/c1-2-3-4-5-6-7-8-12(16-11-14)9-15-10-13/h9H,2-8H2,1H3/b12-9+
InChIKeyQEWYIFDZIRJQRM-FMIVXFBMSA-N
MW254.42 g/mol
LogP5.01
Rot. Bonds9

About [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate

[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate (PubChem CID 11379813) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate
PubChem CID11379813
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate
SMILESCCCCCCCC/C(=C\SC#N)SC#N
InChIInChI=1S/C12H18N2S2/c1-2-3-4-5-6-7-8-12(16-11-14)9-15-10-13/h9H,2-8H2,1H3/b12-9+
InChIKeyQEWYIFDZIRJQRM-FMIVXFBMSA-N
XLogP5.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.42
LogP ≤ 55.01
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

N-cyanododecanamide;zinc
CID 88641506
(Z)-1,2-bis(propylsulfanyl)oct-1-ene
CID 102019133
S-cyano butanethioate
CID 126542025
henicosanoyl cyanide
CID 54273514
(Z)-7-butylsulfanylhexadec-7-en-9-yne
CID 102456334
2-methylidenehexadecanenitrile
CID 15496090
hexadecane;methanol;hydrate
CID 87350275
octadecanenitrile
CID 12532
heptane;hydrate
CID 57468513
CID 172851421
CID 172851421
CID 161216038
CID 161216038
undecanenitrile
CID 16722

Frequently Asked Questions

What is the IUPAC name of [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate?
The IUPAC name of [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate (CID 11379813) is [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate.
What is the SMILES notation for [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate?
The canonical SMILES for [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate is CCCCCCCC/C(=C\SC#N)SC#N.
What is the InChIKey of [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate?
The InChIKey is QEWYIFDZIRJQRM-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-2-3-4-5-6-7-8-12(16-11-14)9-15-10-13/h9H,2-8H2,1H3/b12-9+.
What are the key properties of [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate?
[(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate has a molecular weight of 254.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-thiocyanatodec-1-en-2-yl] thiocyanate is sourced from PubChem (CID 11379813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).