1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene

C18H13NOS — CID 141484508

IUPAC1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene
SMILESCC=COc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C18H13NOS/c1-2-13-20-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-14-21/h2,5-13H,1H3
InChIKeySAEPUSVPUOYYCN-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.73
Rot. Bonds3

About 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene

1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene (PubChem CID 141484508) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene
PubChem CID141484508
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC Name1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene
SMILESCC=COc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C18H13NOS/c1-2-13-20-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-14-21/h2,5-13H,1H3
InChIKeySAEPUSVPUOYYCN-UHFFFAOYSA-N
XLogP4.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene (CID 141484508) is 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene is CC=COc1ccc(C#Cc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene?
The InChIKey is SAEPUSVPUOYYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-13-20-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)19-14-21/h2,5-13H,1H3.
What are the key properties of 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene?
1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene has a molecular weight of 291.38 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 141484508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).