1-chloro-4-isothiocyanatobenzene

C7H4ClNS — CID 16480

IUPAC1-chloro-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyMZZVFXMTZTVUFO-UHFFFAOYSA-N
MW169.64 g/mol
LogP3.07
Rot. Bonds1

About 1-chloro-4-isothiocyanatobenzene

1-chloro-4-isothiocyanatobenzene (PubChem CID 16480) has the molecular formula C7H4ClNS and a molecular weight of 169.64 g/mol. Its IUPAC name is 1-chloro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-chloro-4-isothiocyanatobenzene
PubChem CID16480
Molecular FormulaC7H4ClNS
Molecular Weight169.64 g/mol
Exact Mass168.98
IUPAC Name1-chloro-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyMZZVFXMTZTVUFO-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.64
LogP ≤ 53.07
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

Phenyl Isothiocyanate
CID 7673
4-Chloroaniline
CID 7812
4-Chlorophenyl Isocyanate
CID 7693
4-Chloroaniline hydrochloride
CID 5284363
(4-Chlorophenyl)biguanide
CID 19933
N-(4-Chlorophenyl)guanidine
CID 2757788
3-Chlorophenyl isothiocyanate
CID 75449
Benzene, 1-chloro-3-isocyanato-
CID 17968
1-(4-Chlorophenyl)-3,3-dimethyl-1-triazene
CID 23605
Chlorophenyl isocyanate
CID 76833
1-Chloro-4-nitrosobenzene
CID 13614
1,2-Dichloro-4-isothiocyanatobenzene
CID 23065

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isothiocyanatobenzene?
The IUPAC name of 1-chloro-4-isothiocyanatobenzene (CID 16480) is 1-chloro-4-isothiocyanatobenzene.
What is the SMILES notation for 1-chloro-4-isothiocyanatobenzene?
The canonical SMILES for 1-chloro-4-isothiocyanatobenzene is S=C=Nc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isothiocyanatobenzene?
The InChIKey is MZZVFXMTZTVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H.
What are the key properties of 1-chloro-4-isothiocyanatobenzene?
1-chloro-4-isothiocyanatobenzene has a molecular weight of 169.64 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isothiocyanatobenzene is sourced from PubChem (CID 16480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).