2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)

C15H10F2NRuS — CID 163272970

IUPAC2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
SMILESFc1cc(N=C=S)cc(F)c1C#CC1=CC[CH-]CC1.[Ru+]
InChIInChI=1S/C15H10F2NS.Ru/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11;/h1,4,8-9H,2-3,5H2;/q-1;+1
InChIKeyIWMACAWWAJQZGJ-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.36
Rot. Bonds1

About 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)

2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+) (PubChem CID 163272970) has the molecular formula C15H10F2NRuS and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+).

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
PubChem CID163272970
Molecular FormulaC15H10F2NRuS
Molecular Weight375.39 g/mol
Exact Mass375.95
IUPAC Name2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
SMILESFc1cc(N=C=S)cc(F)c1C#CC1=CC[CH-]CC1.[Ru+]
InChIInChI=1S/C15H10F2NS.Ru/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11;/h1,4,8-9H,2-3,5H2;/q-1;+1
InChIKeyIWMACAWWAJQZGJ-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
CID 163272941
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054294
2-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272927
2,6-difluoro-4-isothiocyanatoaniline
CID 19846610
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
CID 163272912
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 165392344
2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene
CID 170171075
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1,3-diisocyanato-5-isothiocyanatobenzene
CID 20727297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+) (CID 163272970) is 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+).
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+) is Fc1cc(N=C=S)cc(F)c1C#CC1=CC[CH-]CC1.[Ru+].
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)?
The InChIKey is IWMACAWWAJQZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2NS.Ru/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11;/h1,4,8-9H,2-3,5H2;/q-1;+1.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)?
2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+) has a molecular weight of 375.39 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+) is sourced from PubChem (CID 163272970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).