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

C11H10ClNS — CID 170499132

IUPAC1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene
SMILESS=C=Nc1cccc(C=CCCCl)c1
InChIInChI=1S/C11H10ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h1,3-6,8H,2,7H2
InChIKeyUEYNFTRSYZYXHC-UHFFFAOYSA-N
MW223.73 g/mol
LogP4.06
Rot. Bonds4

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

1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene (PubChem CID 170499132) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene
PubChem CID170499132
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene
SMILESS=C=Nc1cccc(C=CCCCl)c1
InChIInChI=1S/C11H10ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h1,3-6,8H,2,7H2
InChIKeyUEYNFTRSYZYXHC-UHFFFAOYSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 54.06
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'}

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Related Compounds

N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
CID 169465438
1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
CID 170467753
1-(3-azidoprop-1-enyl)-3-isocyanatobenzene
CID 150707684
4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
CID 171893813
1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole
CID 170500071
4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170496133
2-(4-chlorobut-1-enyl)benzene-1,3-diol
CID 170498728
2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
CID 169473609
1-bromo-4-[(E)-4-chlorobut-1-enyl]benzene
CID 82085965
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
isothiocyanatobenzene;sulfane
CID 159826768

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene (CID 170499132) is 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene is S=C=Nc1cccc(C=CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene?
The InChIKey is UEYNFTRSYZYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-7-2-1-4-10-5-3-6-11(8-10)13-9-14/h1,3-6,8H,2,7H2.
What are the key properties of 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene?
1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene has a molecular weight of 223.73 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene is sourced from PubChem (CID 170499132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).