[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane

C21H21F2NS2 — CID 145339495

IUPAC[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
SMILESCC.CCCCSc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1
InChIInChI=1S/C19H15F2NS2.C2H6/c1-2-3-10-23-16-8-6-14(7-9-16)4-5-15-11-17(20)19(24-13-22)18(21)12-15;1-2/h6-9,11-12H,2-3,10H2,1H3;1-2H3
InChIKeyJXOWUVIPMVBHNJ-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.86
Rot. Bonds5

About [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane

[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane (PubChem CID 145339495) has the molecular formula C21H21F2NS2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane.

Molecular Properties

Compound Name[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
PubChem CID145339495
Molecular FormulaC21H21F2NS2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Name[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
SMILESCC.CCCCSc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1
InChIInChI=1S/C19H15F2NS2.C2H6/c1-2-3-10-23-16-8-6-14(7-9-16)4-5-15-11-17(20)19(24-13-22)18(21)12-15;1-2/h6-9,11-12H,2-3,10H2,1H3;1-2H3
InChIKeyJXOWUVIPMVBHNJ-UHFFFAOYSA-N
XLogP6.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl] thiocyanate;ethane
CID 145192915
[4-[2-(3,5-diethylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486950
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[2,6-difluoro-4-(2-phenylethynyl)phenyl] thiocyanate
CID 126684326
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
[4-[2-(2-cyclopropyl-3-fluoro-4-pentylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate
CID 138486987
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane?
The IUPAC name of [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane (CID 145339495) is [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane.
What is the SMILES notation for [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane?
The canonical SMILES for [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane is CC.CCCCSc1ccc(C#Cc2cc(F)c(SC#N)c(F)c2)cc1.
What is the InChIKey of [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane?
The InChIKey is JXOWUVIPMVBHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NS2.C2H6/c1-2-3-10-23-16-8-6-14(7-9-16)4-5-15-11-17(20)19(24-13-22)18(21)12-15;1-2/h6-9,11-12H,2-3,10H2,1H3;1-2H3.
What are the key properties of [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane?
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane has a molecular weight of 389.54 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane is sourced from PubChem (CID 145339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).