1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

C24H27F2NS — CID 170936795

IUPAC1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCC1CCC(C2CC=C(C#Cc3cc(F)c(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C24H27F2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8,14-15,17,20-21H,2-3,6-7,9-13H2,1H3
InChIKeyVGAKDTZPFQVVHF-UHFFFAOYSA-N
MW399.55 g/mol
LogP7.38
Rot. Bonds4

About 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (PubChem CID 170936795) has the molecular formula C24H27F2NS and a molecular weight of 399.55 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
PubChem CID170936795
Molecular FormulaC24H27F2NS
Molecular Weight399.55 g/mol
Exact Mass399.18
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCC1CCC(C2CC=C(C#Cc3cc(F)c(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C24H27F2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8,14-15,17,20-21H,2-3,6-7,9-13H2,1H3
InChIKeyVGAKDTZPFQVVHF-UHFFFAOYSA-N
XLogP7.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 57.38
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

5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 170936781
1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984601
1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 70382598
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 86326322
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
CID 159510660
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713
2-fluoro-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 139779236
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (CID 170936795) is 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is CCCC1CCC(C2CC=C(C#Cc3cc(F)c(N=C=S)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The InChIKey is VGAKDTZPFQVVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NS/c1-2-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-14-22(25)24(27-16-28)23(26)15-19/h8,14-15,17,20-21H,2-3,6-7,9-13H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene has a molecular weight of 399.55 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is sourced from PubChem (CID 170936795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).