1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene

C9H7Cl2NS — CID 10513723

IUPAC1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene
SMILESS=C=NCC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C9H7Cl2NS/c10-8-3-1-7(2-4-8)9(11)5-12-6-13/h1-4,9H,5H2
InChIKeyPFUSXYUPYZZTKX-UHFFFAOYSA-N
MW232.14 g/mol
LogP3.72
Rot. Bonds3

About 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene

1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene (PubChem CID 10513723) has the molecular formula C9H7Cl2NS and a molecular weight of 232.14 g/mol. Its IUPAC name is 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene
PubChem CID10513723
Molecular FormulaC9H7Cl2NS
Molecular Weight232.14 g/mol
Exact Mass230.97
IUPAC Name1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene
SMILESS=C=NCC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C9H7Cl2NS/c10-8-3-1-7(2-4-8)9(11)5-12-6-13/h1-4,9H,5H2
InChIKeyPFUSXYUPYZZTKX-UHFFFAOYSA-N
XLogP3.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 53.72
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

2-chloro-2-(4-chlorophenyl)ethanamine
CID 10702822
1-chloro-4-[1-chloro-2-(4-chlorophenyl)ethyl]benzene
CID 529342
1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene
CID 19049780
chlorobenzene;isothiocyanatoethane
CID 175322186
1-chloro-4-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]benzene
CID 103210534
1-chloro-4-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55197752
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
CID 134956148
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
[4-chloro-4-(4-chlorophenyl)butyl]-dimethylsilane
CID 123841204
1-(1-azidopropan-2-yl)-4-chlorobenzene
CID 90211793
bis(4-chlorophenyl)-diisothiocyanatostannane
CID 71332499

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene?
The IUPAC name of 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene (CID 10513723) is 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene?
The canonical SMILES for 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene is S=C=NCC(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene?
The InChIKey is PFUSXYUPYZZTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NS/c10-8-3-1-7(2-4-8)9(11)5-12-6-13/h1-4,9H,5H2.
What are the key properties of 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene?
1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene has a molecular weight of 232.14 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloro-2-isothiocyanatoethyl)benzene is sourced from PubChem (CID 10513723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).