1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene

C17H9NS — CID 154991805

IUPAC1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene
SMILESS=C=Nc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C17H9NS/c19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13H
InChIKeyXNEFJOBOSNZWOC-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.82
Rot. Bonds1

About 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene

1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene (PubChem CID 154991805) has the molecular formula C17H9NS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene
PubChem CID154991805
Molecular FormulaC17H9NS
Molecular Weight259.33 g/mol
Exact Mass259.05
IUPAC Name1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene
SMILESS=C=Nc1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C17H9NS/c19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13H
InChIKeyXNEFJOBOSNZWOC-UHFFFAOYSA-N
XLogP3.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.82
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

1-isothiocyanato-4-phenylsulfanylbenzene
CID 12866942
isothiocyanatobenzene;sulfane
CID 159826768
12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
isothiocyanatobenzene;isothiocyanic acid
CID 87534158
[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide
CID 102404020
1-(benzenesulfinyl)-4-isothiocyanatobenzene
CID 23274654
1-isothiocyanato-4-[2-(4-prop-1-enoxyphenyl)ethynyl]benzene
CID 141484508
carbon monoxide;cobalt;4-phenylbuta-1,3-diynylbenzene;ruthenium
CID 11147470
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
nona-1,3,5,7-tetraynylbenzene
CID 102149270
[4-(4-phenylbuta-1,3-diynyl)phenyl]methanol
CID 134949933
1,3-diisothiocyanatobenzene
CID 18404

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene?
The IUPAC name of 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene (CID 154991805) is 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene?
The canonical SMILES for 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene is S=C=Nc1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene?
The InChIKey is XNEFJOBOSNZWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NS/c19-14-18-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13H.
What are the key properties of 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene?
1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene has a molecular weight of 259.33 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene is sourced from PubChem (CID 154991805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).