2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene

C21H18ClNS — CID 170060105

IUPAC2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(C#Cc2ccc(C3CCCCC3)cc2)c(Cl)c1
InChIInChI=1S/C21H18ClNS/c22-21-14-20(23-15-24)13-12-19(21)11-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h6-7,9-10,12-14,17H,1-5H2
InChIKeyLJILGSXDZDXSQJ-UHFFFAOYSA-N
MW351.90 g/mol
LogP6.52
Rot. Bonds2

About 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene

2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene (PubChem CID 170060105) has the molecular formula C21H18ClNS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene
PubChem CID170060105
Molecular FormulaC21H18ClNS
Molecular Weight351.90 g/mol
Exact Mass351.08
IUPAC Name2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(C#Cc2ccc(C3CCCCC3)cc2)c(Cl)c1
InChIInChI=1S/C21H18ClNS/c22-21-14-20(23-15-24)13-12-19(21)11-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h6-7,9-10,12-14,17H,1-5H2
InChIKeyLJILGSXDZDXSQJ-UHFFFAOYSA-N
XLogP6.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 56.52
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 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene?
The IUPAC name of 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene (CID 170060105) is 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene.
What is the SMILES notation for 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene?
The canonical SMILES for 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene is S=C=Nc1ccc(C#Cc2ccc(C3CCCCC3)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene?
The InChIKey is LJILGSXDZDXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNS/c22-21-14-20(23-15-24)13-12-19(21)11-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h6-7,9-10,12-14,17H,1-5H2.
What are the key properties of 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene?
2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene has a molecular weight of 351.90 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(4-cyclohexylphenyl)ethynyl]-4-isothiocyanatobenzene is sourced from PubChem (CID 170060105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).