1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene

C11H8ClNS — CID 170467753

IUPAC1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
SMILESS=C=Nc1cccc(C#CCCCl)c1
InChIInChI=1S/C11H8ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h3,5-6,8H,2,7H2
InChIKeyGMRPQXYIIAHQPF-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene

1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene (PubChem CID 170467753) has the molecular formula C11H8ClNS and a molecular weight of 221.71 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
PubChem CID170467753
Molecular FormulaC11H8ClNS
Molecular Weight221.71 g/mol
Exact Mass221.01
IUPAC Name1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
SMILESS=C=Nc1cccc(C#CCCCl)c1
InChIInChI=1S/C11H8ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h3,5-6,8H,2,7H2
InChIKeyGMRPQXYIIAHQPF-UHFFFAOYSA-N
XLogP3.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene (CID 170467753) is 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene is S=C=Nc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene?
The InChIKey is GMRPQXYIIAHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h3,5-6,8H,2,7H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene?
1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene has a molecular weight of 221.71 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene is sourced from PubChem (CID 170467753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).