1-isothiocyanato-2-methoxybenzene

C8H7NOS — CID 520599

IUPAC1-isothiocyanato-2-methoxybenzene
SMILESCOc1ccccc1N=C=S
InChIInChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChIKeyQKAOOWJWWKWWOZ-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.43
Rot. Bonds2

About 1-isothiocyanato-2-methoxybenzene

1-isothiocyanato-2-methoxybenzene (PubChem CID 520599) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-isothiocyanato-2-methoxybenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-methoxybenzene
PubChem CID520599
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1-isothiocyanato-2-methoxybenzene
SMILESCOc1ccccc1N=C=S
InChIInChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChIKeyQKAOOWJWWKWWOZ-UHFFFAOYSA-N
XLogP2.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.43
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'}

Analyze 1-isothiocyanato-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-methoxybenzene?
The IUPAC name of 1-isothiocyanato-2-methoxybenzene (CID 520599) is 1-isothiocyanato-2-methoxybenzene.
What is the SMILES notation for 1-isothiocyanato-2-methoxybenzene?
The canonical SMILES for 1-isothiocyanato-2-methoxybenzene is COc1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-methoxybenzene?
The InChIKey is QKAOOWJWWKWWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3.
What are the key properties of 1-isothiocyanato-2-methoxybenzene?
1-isothiocyanato-2-methoxybenzene has a molecular weight of 165.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methoxybenzene is sourced from PubChem (CID 520599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).