1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene

C22H19NS — CID 170060159

IUPAC1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3
InChIKeyCNJBZLXMLORRBH-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.09
Rot. Bonds2

About 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene

1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene (PubChem CID 170060159) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
PubChem CID170060159
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
SMILESCc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3
InChIKeyCNJBZLXMLORRBH-UHFFFAOYSA-N
XLogP6.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The IUPAC name of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene (CID 170060159) is 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The canonical SMILES for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene is Cc1cc(N=C=S)ccc1C#Cc1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
The InChIKey is CNJBZLXMLORRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-17-15-22(23-16-24)14-13-19(17)10-7-18-8-11-21(12-9-18)20-5-3-2-4-6-20/h5,8-9,11-15H,2-4,6H2,1H3.
What are the key properties of 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene?
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene has a molecular weight of 329.47 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 170060159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).