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

C8H5Cl2NS — CID 29350

IUPAC1,2-dichloro-4-(isothiocyanatomethyl)benzene
SMILESS=C=NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NS/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
InChIKeyDPSSHXWTNIGVMQ-UHFFFAOYSA-N
MW218.11 g/mol
LogP3.60
Rot. Bonds2

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

1,2-dichloro-4-(isothiocyanatomethyl)benzene (PubChem CID 29350) has the molecular formula C8H5Cl2NS and a molecular weight of 218.11 g/mol. Its IUPAC name is 1,2-dichloro-4-(isothiocyanatomethyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(isothiocyanatomethyl)benzene
PubChem CID29350
Molecular FormulaC8H5Cl2NS
Molecular Weight218.11 g/mol
Exact Mass216.95
IUPAC Name1,2-dichloro-4-(isothiocyanatomethyl)benzene
SMILESS=C=NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NS/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
InChIKeyDPSSHXWTNIGVMQ-UHFFFAOYSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 53.60
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

Benzenemethanamine, 3,4-dichloro-
CID 1608
4-chlorobenzyl Isothiocyanate
CID 19408
Benzene, 1-chloro-3-(isothiocyanatomethyl)-
CID 19412
Isothiocyanic acid, o-chlorobenzyl ester
CID 29351
2-(4-Chlorophenethyl) isothicyanate
CID 140257
1-(Diaminomethylidene)-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 11426470
Guanidine, (3,4-dichlorobenzyl)-
CID 39441
[(3,4-Dichlorophenyl)methyl](methyl)amine
CID 485436
1,2-Dichloro-4-(isocyanatomethyl)benzene
CID 2733368
3-Chlorobenzylisocyanide
CID 2757408
2,4-Dichlorobenzyl isothiocyanate
CID 140455
1-(3,4-Dichlorophenyl)-N-methylmethanamine hydrochloride
CID 17293877

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(isothiocyanatomethyl)benzene?
The IUPAC name of 1,2-dichloro-4-(isothiocyanatomethyl)benzene (CID 29350) is 1,2-dichloro-4-(isothiocyanatomethyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(isothiocyanatomethyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(isothiocyanatomethyl)benzene is S=C=NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(isothiocyanatomethyl)benzene?
The InChIKey is DPSSHXWTNIGVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NS/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2.
What are the key properties of 1,2-dichloro-4-(isothiocyanatomethyl)benzene?
1,2-dichloro-4-(isothiocyanatomethyl)benzene has a molecular weight of 218.11 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(isothiocyanatomethyl)benzene is sourced from PubChem (CID 29350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).