3-oxobut-1-enyl thiocyanate

C5H5NOS — CID 54118497

IUPAC3-oxobut-1-enyl thiocyanate
SMILESCC(=O)C=CSC#N
InChIInChI=1S/C5H5NOS/c1-5(7)2-3-8-4-6/h2-3H,1H3
InChIKeyNLZOTBCJKRTNDJ-UHFFFAOYSA-N
MW127.17 g/mol
LogP1.30
Rot. Bonds2

About 3-oxobut-1-enyl thiocyanate

3-oxobut-1-enyl thiocyanate (PubChem CID 54118497) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-oxobut-1-enyl thiocyanate.

Molecular Properties

Compound Name3-oxobut-1-enyl thiocyanate
PubChem CID54118497
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name3-oxobut-1-enyl thiocyanate
SMILESCC(=O)C=CSC#N
InChIInChI=1S/C5H5NOS/c1-5(7)2-3-8-4-6/h2-3H,1H3
InChIKeyNLZOTBCJKRTNDJ-UHFFFAOYSA-N
XLogP1.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-oxobut-1-enyl] thiocyanate
CID 19374711
[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate
CID 5380389
methyl 3-thiocyanatoprop-2-enoate
CID 54493554
(E)-hex-3-ene-2,5-dione
CID 5363639
[(E)-2-iodoethenyl] thiocyanate
CID 12614992
phenyl (E)-3-thiocyanatoprop-2-enoate
CID 19374705
[(E)-2-(methylamino)ethenyl] thiocyanate
CID 12772342
[(E)-3-oxobut-1-enyl] carbamimidothioate
CID 12948459
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
6-oxohepta-2,4-dienal
CID 54295604
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586

Frequently Asked Questions

What is the IUPAC name of 3-oxobut-1-enyl thiocyanate?
The IUPAC name of 3-oxobut-1-enyl thiocyanate (CID 54118497) is 3-oxobut-1-enyl thiocyanate.
What is the SMILES notation for 3-oxobut-1-enyl thiocyanate?
The canonical SMILES for 3-oxobut-1-enyl thiocyanate is CC(=O)C=CSC#N.
What is the InChIKey of 3-oxobut-1-enyl thiocyanate?
The InChIKey is NLZOTBCJKRTNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c1-5(7)2-3-8-4-6/h2-3H,1H3.
What are the key properties of 3-oxobut-1-enyl thiocyanate?
3-oxobut-1-enyl thiocyanate has a molecular weight of 127.17 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobut-1-enyl thiocyanate is sourced from PubChem (CID 54118497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).