2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C23H22FNS — CID 169279806

IUPAC2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(C#Cc3ccc(N=C=S)c(F)c3)ccc2C1
InChIInChI=1S/C23H22FNS/c1-2-3-4-17-7-10-21-14-18(8-11-20(21)13-17)5-6-19-9-12-23(25-16-26)22(24)15-19/h8-9,11-12,14-15,17H,2-4,7,10,13H2,1H3
InChIKeyFCQJRPGFDVBJQC-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.25
Rot. Bonds4

About 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279806) has the molecular formula C23H22FNS and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID169279806
Molecular FormulaC23H22FNS
Molecular Weight363.50 g/mol
Exact Mass363.15
IUPAC Name2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(C#Cc3ccc(N=C=S)c(F)c3)ccc2C1
InChIInChI=1S/C23H22FNS/c1-2-3-4-17-7-10-21-14-18(8-11-20(21)13-17)5-6-19-9-12-23(25-16-26)22(24)15-19/h8-9,11-12,14-15,17H,2-4,7,10,13H2,1H3
InChIKeyFCQJRPGFDVBJQC-UHFFFAOYSA-N
XLogP6.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-[2-[4-[3,5-difluoro-4-(3-fluoro-4-isothiocyanatophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 169279815
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279853
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate
CID 169279860
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849016

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 169279806) is 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2cc(C#Cc3ccc(N=C=S)c(F)c3)ccc2C1.
What is the InChIKey of 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FCQJRPGFDVBJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNS/c1-2-3-4-17-7-10-21-14-18(8-11-20(21)13-17)5-6-19-9-12-23(25-16-26)22(24)15-19/h8-9,11-12,14-15,17H,2-4,7,10,13H2,1H3.
What are the key properties of 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 363.50 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).