1,2-dichloro-4-isothiocyanatobenzene

C7H3Cl2NS — CID 23065

IUPAC1,2-dichloro-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyOSBIEFWIIINTNJ-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.73
Rot. Bonds1

About 1,2-dichloro-4-isothiocyanatobenzene

1,2-dichloro-4-isothiocyanatobenzene (PubChem CID 23065) has the molecular formula C7H3Cl2NS and a molecular weight of 204.08 g/mol. Its IUPAC name is 1,2-dichloro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-isothiocyanatobenzene
PubChem CID23065
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08 g/mol
Exact Mass202.94
IUPAC Name1,2-dichloro-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKeyOSBIEFWIIINTNJ-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.73
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

3,4-Dichloroaniline
CID 7257
3,4-Dichlorophenyl isocyanate
CID 7607
3-Chlorophenyl isothiocyanate
CID 75449
4-Chlorophenyl isothiocyanate
CID 16480
3,4,5-Trichloroaniline
CID 12469
1-(3,4,5-Trichlorophenyl)guanidine
CID 10243306
N-(3,4-dichlorophenyl)guanidine
CID 3613700
Carbonimidic dichloride, N-(4-chlorophenyl)-
CID 76012
3,4-Dichlorophenylbiguanide
CID 151947
1,2-Dichloro-3-isocyanatobenzene
CID 33050
2,4-Dichloro-1-isothiocyanatobenzene
CID 81066
1-Chloro-2-isothiocyanatobenzene
CID 123171

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-isothiocyanatobenzene?
The IUPAC name of 1,2-dichloro-4-isothiocyanatobenzene (CID 23065) is 1,2-dichloro-4-isothiocyanatobenzene.
What is the SMILES notation for 1,2-dichloro-4-isothiocyanatobenzene?
The canonical SMILES for 1,2-dichloro-4-isothiocyanatobenzene is S=C=Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-isothiocyanatobenzene?
The InChIKey is OSBIEFWIIINTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H.
What are the key properties of 1,2-dichloro-4-isothiocyanatobenzene?
1,2-dichloro-4-isothiocyanatobenzene has a molecular weight of 204.08 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isothiocyanatobenzene is sourced from PubChem (CID 23065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).