4-chloro-2-isothiocyanato-1-methoxybenzene

C8H6ClNOS — CID 737165

IUPAC4-chloro-2-isothiocyanato-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1N=C=S
InChIInChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3
InChIKeyWGLDKQQXEWPFAR-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.08
Rot. Bonds2

About 4-chloro-2-isothiocyanato-1-methoxybenzene

4-chloro-2-isothiocyanato-1-methoxybenzene (PubChem CID 737165) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 4-chloro-2-isothiocyanato-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-isothiocyanato-1-methoxybenzene
PubChem CID737165
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name4-chloro-2-isothiocyanato-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1N=C=S
InChIInChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3
InChIKeyWGLDKQQXEWPFAR-UHFFFAOYSA-N
XLogP3.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isothiocyanato-1-methoxybenzene?
The IUPAC name of 4-chloro-2-isothiocyanato-1-methoxybenzene (CID 737165) is 4-chloro-2-isothiocyanato-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-isothiocyanato-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-isothiocyanato-1-methoxybenzene is COc1ccc(Cl)cc1N=C=S.
What is the InChIKey of 4-chloro-2-isothiocyanato-1-methoxybenzene?
The InChIKey is WGLDKQQXEWPFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3.
What are the key properties of 4-chloro-2-isothiocyanato-1-methoxybenzene?
4-chloro-2-isothiocyanato-1-methoxybenzene has a molecular weight of 199.66 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-isothiocyanato-1-methoxybenzene is sourced from PubChem (CID 737165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).