2,4-dichloro-1-(2-isothiocyanatoethyl)benzene

C9H7Cl2NS — CID 10537514

IUPAC2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
SMILESS=C=NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NS/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyLDDSGQQPUHCKKC-UHFFFAOYSA-N
MW232.13 g/mol
LogP3.64
Rot. Bonds3

About 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene

2,4-dichloro-1-(2-isothiocyanatoethyl)benzene (PubChem CID 10537514) has the molecular formula C9H7Cl2NS and a molecular weight of 232.13 g/mol. Its IUPAC name is 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
PubChem CID10537514
Molecular FormulaC9H7Cl2NS
Molecular Weight232.13 g/mol
Exact Mass230.97
IUPAC Name2,4-dichloro-1-(2-isothiocyanatoethyl)benzene
SMILESS=C=NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NS/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyLDDSGQQPUHCKKC-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 53.64
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'}

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Related Compounds

2,4-Dichlorophenethylamine
CID 142938
4-chlorobenzyl Isothiocyanate
CID 19408
2,6-Dichlorophenethylamine
CID 2734101
Benzene, 1-chloro-3-(isothiocyanatomethyl)-
CID 19412
Isothiocyanic acid, o-chlorobenzyl ester
CID 29351
2-(2,4-Dichlorophenyl)ethanethioamide
CID 2747171
2-(4-Chlorophenethyl) isothicyanate
CID 140257
2-(2,6-Dichlorophenyl)ethanethioamide
CID 2743466
1-Chloro-4-(2-isocyanatoethyl)benzene
CID 12394724
2,4-Dichlorobenzyl isothiocyanate
CID 140455
2,6-Dichlorophenethyl isocyanate
CID 3602246
1-[2-(2,4-dichlorophenyl)ethyl]-3,6-dihydro-2H-pyridine
CID 57401211

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene?
The IUPAC name of 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene (CID 10537514) is 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene is S=C=NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene?
The InChIKey is LDDSGQQPUHCKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NS/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2.
What are the key properties of 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene?
2,4-dichloro-1-(2-isothiocyanatoethyl)benzene has a molecular weight of 232.13 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(2-isothiocyanatoethyl)benzene is sourced from PubChem (CID 10537514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).