[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate

C18H11F4NS — CID 170190200

IUPAC[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate
SMILESCCCc1ccc(C#Cc2c(F)c(F)c(SC#N)c(F)c2F)cc1
InChIInChI=1S/C18H11F4NS/c1-2-3-11-4-6-12(7-5-11)8-9-13-14(19)16(21)18(24-10-23)17(22)15(13)20/h4-7H,2-3H2,1H3
InChIKeyDJAWWNWSWICYQF-UHFFFAOYSA-N
MW349.35 g/mol
LogP5.17
Rot. Bonds3

About [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate

[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate (PubChem CID 170190200) has the molecular formula C18H11F4NS and a molecular weight of 349.35 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate
PubChem CID170190200
Molecular FormulaC18H11F4NS
Molecular Weight349.35 g/mol
Exact Mass349.05
IUPAC Name[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate
SMILESCCCc1ccc(C#Cc2c(F)c(F)c(SC#N)c(F)c2F)cc1
InChIInChI=1S/C18H11F4NS/c1-2-3-11-4-6-12(7-5-11)8-9-13-14(19)16(21)18(24-10-23)17(22)15(13)20/h4-7H,2-3H2,1H3
InChIKeyDJAWWNWSWICYQF-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
CID 170190239
[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
CID 170190209
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-fluoro-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 71345991
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
CID 135130201

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate (CID 170190200) is [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate is CCCc1ccc(C#Cc2c(F)c(F)c(SC#N)c(F)c2F)cc1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate?
The InChIKey is DJAWWNWSWICYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4NS/c1-2-3-11-4-6-12(7-5-11)8-9-13-14(19)16(21)18(24-10-23)17(22)15(13)20/h4-7H,2-3H2,1H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate?
[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate has a molecular weight of 349.35 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 170190200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).