2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene

C15H13F2NS — CID 163272941

IUPAC2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
SMILESFc1cc(N=C=S)cc(F)c1C#CC1CCCCC1
InChIInChI=1S/C15H13F2NS/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11/h8-9,11H,1-5H2
InChIKeyISSJWKJAHQIQGG-UHFFFAOYSA-N
MW277.34 g/mol
LogP4.63
Rot. Bonds1

About 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene

2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene (PubChem CID 163272941) has the molecular formula C15H13F2NS and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene.

Molecular Properties

Compound Name2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
PubChem CID163272941
Molecular FormulaC15H13F2NS
Molecular Weight277.34 g/mol
Exact Mass277.07
IUPAC Name2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
SMILESFc1cc(N=C=S)cc(F)c1C#CC1CCCCC1
InChIInChI=1S/C15H13F2NS/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11/h8-9,11H,1-5H2
InChIKeyISSJWKJAHQIQGG-UHFFFAOYSA-N
XLogP4.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 54.63
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-[2-(4-ethenylcyclohexyl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272927
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 165392344
2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
CID 163272970
2,6-difluoro-4-isothiocyanatoaniline
CID 19846610
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054294
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene
CID 87943243
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964
prop-1-ynylcyclododecane
CID 141054951
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767990

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene?
The IUPAC name of 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene (CID 163272941) is 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene.
What is the SMILES notation for 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene?
The canonical SMILES for 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene is Fc1cc(N=C=S)cc(F)c1C#CC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene?
The InChIKey is ISSJWKJAHQIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NS/c16-14-8-12(18-10-19)9-15(17)13(14)7-6-11-4-2-1-3-5-11/h8-9,11H,1-5H2.
What are the key properties of 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene?
2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene has a molecular weight of 277.34 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene is sourced from PubChem (CID 163272941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).