(2-oxo-4-phenylbut-3-enyl) thiocyanate

C11H9NOS — CID 88733507

IUPAC(2-oxo-4-phenylbut-3-enyl) thiocyanate
SMILESN#CSCC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H9NOS/c12-9-14-8-11(13)7-6-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyBSPNLVYIPICXHG-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.48
Rot. Bonds4

About (2-oxo-4-phenylbut-3-enyl) thiocyanate

(2-oxo-4-phenylbut-3-enyl) thiocyanate (PubChem CID 88733507) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is (2-oxo-4-phenylbut-3-enyl) thiocyanate.

Molecular Properties

Compound Name(2-oxo-4-phenylbut-3-enyl) thiocyanate
PubChem CID88733507
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name(2-oxo-4-phenylbut-3-enyl) thiocyanate
SMILESN#CSCC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H9NOS/c12-9-14-8-11(13)7-6-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyBSPNLVYIPICXHG-UHFFFAOYSA-N
XLogP2.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.48
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)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(E)-4-phenyl-1-phenylmethoxybut-3-en-2-one
CID 134965413
(E)-2-oxo-4-phenyl-N-[(E)-2-phenylethenyl]but-3-ene-1-sulfonamide
CID 69484131
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenylbut-3-enyl) thiocyanate?
The IUPAC name of (2-oxo-4-phenylbut-3-enyl) thiocyanate (CID 88733507) is (2-oxo-4-phenylbut-3-enyl) thiocyanate.
What is the SMILES notation for (2-oxo-4-phenylbut-3-enyl) thiocyanate?
The canonical SMILES for (2-oxo-4-phenylbut-3-enyl) thiocyanate is N#CSCC(=O)C=Cc1ccccc1.
What is the InChIKey of (2-oxo-4-phenylbut-3-enyl) thiocyanate?
The InChIKey is BSPNLVYIPICXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c12-9-14-8-11(13)7-6-10-4-2-1-3-5-10/h1-7H,8H2.
What are the key properties of (2-oxo-4-phenylbut-3-enyl) thiocyanate?
(2-oxo-4-phenylbut-3-enyl) thiocyanate has a molecular weight of 203.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylbut-3-enyl) thiocyanate is sourced from PubChem (CID 88733507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).