[(E)-3-methylpent-2-en-4-ynyl] thiocyanate

C7H7NS — CID 10796798

IUPAC[(E)-3-methylpent-2-en-4-ynyl] thiocyanate
SMILESC#C/C(C)=C/CSC#N
InChIInChI=1S/C7H7NS/c1-3-7(2)4-5-9-6-8/h1,4H,5H2,2H3/b7-4+
InChIKeySIABHFLOOVLLJO-QPJJXVBHSA-N
MW137.21 g/mol
LogP1.78
Rot. Bonds2

About [(E)-3-methylpent-2-en-4-ynyl] thiocyanate

[(E)-3-methylpent-2-en-4-ynyl] thiocyanate (PubChem CID 10796798) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is [(E)-3-methylpent-2-en-4-ynyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-methylpent-2-en-4-ynyl] thiocyanate
PubChem CID10796798
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name[(E)-3-methylpent-2-en-4-ynyl] thiocyanate
SMILESC#C/C(C)=C/CSC#N
InChIInChI=1S/C7H7NS/c1-3-7(2)4-5-9-6-8/h1,4H,5H2,2H3/b7-4+
InChIKeySIABHFLOOVLLJO-QPJJXVBHSA-N
XLogP1.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.78
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-6-methyloct-5-en-7-yn-2-ol
CID 131856272
(3E,5E)-3,5-dimethylocta-3,5-dien-1-yne
CID 24970719
(3-chloro-2-methylprop-2-enyl) thiocyanate
CID 71381823
5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-yne
CID 54291517
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
3-methyl-1-prop-1-ynylsulfanylbut-2-ene
CID 12522271
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
(Z)-2-methylpent-2-enenitrile
CID 5352199
2-[(Z)-3-methylpent-2-en-4-ynoxy]ethylidenecyclohexane
CID 24775974
2,2-dimethylpropyl thiocyanate
CID 12714162
(2Z)-2,6-dimethylhepta-2,5-dienenitrile
CID 134917311
4-[2-(3-cyanobut-2-enyl)hydrazinyl]-2-methylbut-2-enenitrile
CID 91036112

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylpent-2-en-4-ynyl] thiocyanate?
The IUPAC name of [(E)-3-methylpent-2-en-4-ynyl] thiocyanate (CID 10796798) is [(E)-3-methylpent-2-en-4-ynyl] thiocyanate.
What is the SMILES notation for [(E)-3-methylpent-2-en-4-ynyl] thiocyanate?
The canonical SMILES for [(E)-3-methylpent-2-en-4-ynyl] thiocyanate is C#C/C(C)=C/CSC#N.
What is the InChIKey of [(E)-3-methylpent-2-en-4-ynyl] thiocyanate?
The InChIKey is SIABHFLOOVLLJO-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H7NS/c1-3-7(2)4-5-9-6-8/h1,4H,5H2,2H3/b7-4+.
What are the key properties of [(E)-3-methylpent-2-en-4-ynyl] thiocyanate?
[(E)-3-methylpent-2-en-4-ynyl] thiocyanate has a molecular weight of 137.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpent-2-en-4-ynyl] thiocyanate is sourced from PubChem (CID 10796798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).