1-chloro-3-isothiocyanato-2-methoxybenzene

C8H6ClNOS — CID 15743773

IUPAC1-chloro-3-isothiocyanato-2-methoxybenzene
SMILESCOc1c(Cl)cccc1N=C=S
InChIInChI=1S/C8H6ClNOS/c1-11-8-6(9)3-2-4-7(8)10-5-12/h2-4H,1H3
InChIKeyJEUPXKAOSGTVTR-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.08
Rot. Bonds2

About 1-chloro-3-isothiocyanato-2-methoxybenzene

1-chloro-3-isothiocyanato-2-methoxybenzene (PubChem CID 15743773) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 1-chloro-3-isothiocyanato-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-3-isothiocyanato-2-methoxybenzene
PubChem CID15743773
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name1-chloro-3-isothiocyanato-2-methoxybenzene
SMILESCOc1c(Cl)cccc1N=C=S
InChIInChI=1S/C8H6ClNOS/c1-11-8-6(9)3-2-4-7(8)10-5-12/h2-4H,1H3
InChIKeyJEUPXKAOSGTVTR-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 1-chloro-3-isothiocyanato-2-methoxybenzene?
The IUPAC name of 1-chloro-3-isothiocyanato-2-methoxybenzene (CID 15743773) is 1-chloro-3-isothiocyanato-2-methoxybenzene.
What is the SMILES notation for 1-chloro-3-isothiocyanato-2-methoxybenzene?
The canonical SMILES for 1-chloro-3-isothiocyanato-2-methoxybenzene is COc1c(Cl)cccc1N=C=S.
What is the InChIKey of 1-chloro-3-isothiocyanato-2-methoxybenzene?
The InChIKey is JEUPXKAOSGTVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c1-11-8-6(9)3-2-4-7(8)10-5-12/h2-4H,1H3.
What are the key properties of 1-chloro-3-isothiocyanato-2-methoxybenzene?
1-chloro-3-isothiocyanato-2-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 1-chloro-3-isothiocyanato-2-methoxybenzene is sourced from PubChem (CID 15743773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).