1,2-dichloro-4-isothiocyanato-5-methoxybenzene

C8H5Cl2NOS — CID 139785841

IUPAC1,2-dichloro-4-isothiocyanato-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)cc1N=C=S
InChIInChI=1S/C8H5Cl2NOS/c1-12-8-3-6(10)5(9)2-7(8)11-4-13/h2-3H,1H3
InChIKeyUGBGTBSPNURXBQ-UHFFFAOYSA-N
MW234.11 g/mol
LogP3.74
Rot. Bonds2

About 1,2-dichloro-4-isothiocyanato-5-methoxybenzene

1,2-dichloro-4-isothiocyanato-5-methoxybenzene (PubChem CID 139785841) has the molecular formula C8H5Cl2NOS and a molecular weight of 234.11 g/mol. Its IUPAC name is 1,2-dichloro-4-isothiocyanato-5-methoxybenzene.

Molecular Properties

Compound Name1,2-dichloro-4-isothiocyanato-5-methoxybenzene
PubChem CID139785841
Molecular FormulaC8H5Cl2NOS
Molecular Weight234.11 g/mol
Exact Mass232.95
IUPAC Name1,2-dichloro-4-isothiocyanato-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)cc1N=C=S
InChIInChI=1S/C8H5Cl2NOS/c1-12-8-3-6(10)5(9)2-7(8)11-4-13/h2-3H,1H3
InChIKeyUGBGTBSPNURXBQ-UHFFFAOYSA-N
XLogP3.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 53.74
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 1,2-dichloro-4-isothiocyanato-5-methoxybenzene?
The IUPAC name of 1,2-dichloro-4-isothiocyanato-5-methoxybenzene (CID 139785841) is 1,2-dichloro-4-isothiocyanato-5-methoxybenzene.
What is the SMILES notation for 1,2-dichloro-4-isothiocyanato-5-methoxybenzene?
The canonical SMILES for 1,2-dichloro-4-isothiocyanato-5-methoxybenzene is COc1cc(Cl)c(Cl)cc1N=C=S.
What is the InChIKey of 1,2-dichloro-4-isothiocyanato-5-methoxybenzene?
The InChIKey is UGBGTBSPNURXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NOS/c1-12-8-3-6(10)5(9)2-7(8)11-4-13/h2-3H,1H3.
What are the key properties of 1,2-dichloro-4-isothiocyanato-5-methoxybenzene?
1,2-dichloro-4-isothiocyanato-5-methoxybenzene has a molecular weight of 234.11 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isothiocyanato-5-methoxybenzene is sourced from PubChem (CID 139785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).