[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate

C18H13F2NOS — CID 171784635

IUPAC[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
SMILESCc1ccc(/C(=C\C(F)(F)C(=O)c2ccccc2)SC#N)cc1
InChIInChI=1S/C18H13F2NOS/c1-13-7-9-14(10-8-13)16(23-12-21)11-18(19,20)17(22)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+
InChIKeyHWNMYUHMEHHLLU-LFIBNONCSA-N
MW329.37 g/mol
LogP5.07
Rot. Bonds5

About [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate

[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate (PubChem CID 171784635) has the molecular formula C18H13F2NOS and a molecular weight of 329.37 g/mol. Its IUPAC name is [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
PubChem CID171784635
Molecular FormulaC18H13F2NOS
Molecular Weight329.37 g/mol
Exact Mass329.07
IUPAC Name[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
SMILESCc1ccc(/C(=C\C(F)(F)C(=O)c2ccccc2)SC#N)cc1
InChIInChI=1S/C18H13F2NOS/c1-13-7-9-14(10-8-13)16(23-12-21)11-18(19,20)17(22)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+
InChIKeyHWNMYUHMEHHLLU-LFIBNONCSA-N
XLogP5.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-(diethylamino)-3,3-difluoro-4-oxo-1-(4-phenylphenyl)but-1-enyl] thiocyanate
CID 171784629
[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
CID 139188060
(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
CID 155774784
[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate
CID 15552515
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
benzoic acid;4-methylbenzoic acid
CID 71272637
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
acetonitrile;4-methylbenzoic acid
CID 174694292
(E)-1-(4-bromophenyl)-2,2-difluoro-4-iodo-4-phenylbut-3-en-1-one
CID 132822012
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate?
The IUPAC name of [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate (CID 171784635) is [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate.
What is the SMILES notation for [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate?
The canonical SMILES for [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate is Cc1ccc(/C(=C\C(F)(F)C(=O)c2ccccc2)SC#N)cc1.
What is the InChIKey of [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate?
The InChIKey is HWNMYUHMEHHLLU-LFIBNONCSA-N. The full InChI is InChI=1S/C18H13F2NOS/c1-13-7-9-14(10-8-13)16(23-12-21)11-18(19,20)17(22)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+.
What are the key properties of [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate?
[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate has a molecular weight of 329.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate is sourced from PubChem (CID 171784635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).