1-(isocyanomethylsulfanyl)-2-methoxybenzene

C9H9NOS — CID 123978413

IUPAC1-(isocyanomethylsulfanyl)-2-methoxybenzene
SMILES[C-]#[N+]CSc1ccccc1OC
InChIInChI=1S/C9H9NOS/c1-10-7-12-9-6-4-3-5-8(9)11-2/h3-6H,7H2,2H3
InChIKeyJNVYKHCAQCKTBG-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.66
Rot. Bonds3

About 1-(isocyanomethylsulfanyl)-2-methoxybenzene

1-(isocyanomethylsulfanyl)-2-methoxybenzene (PubChem CID 123978413) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(isocyanomethylsulfanyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(isocyanomethylsulfanyl)-2-methoxybenzene
PubChem CID123978413
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name1-(isocyanomethylsulfanyl)-2-methoxybenzene
SMILES[C-]#[N+]CSc1ccccc1OC
InChIInChI=1S/C9H9NOS/c1-10-7-12-9-6-4-3-5-8(9)11-2/h3-6H,7H2,2H3
InChIKeyJNVYKHCAQCKTBG-UHFFFAOYSA-N
XLogP2.66
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethylsulfanyl)-2-methoxybenzene?
The IUPAC name of 1-(isocyanomethylsulfanyl)-2-methoxybenzene (CID 123978413) is 1-(isocyanomethylsulfanyl)-2-methoxybenzene.
What is the SMILES notation for 1-(isocyanomethylsulfanyl)-2-methoxybenzene?
The canonical SMILES for 1-(isocyanomethylsulfanyl)-2-methoxybenzene is [C-]#[N+]CSc1ccccc1OC.
What is the InChIKey of 1-(isocyanomethylsulfanyl)-2-methoxybenzene?
The InChIKey is JNVYKHCAQCKTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-10-7-12-9-6-4-3-5-8(9)11-2/h3-6H,7H2,2H3.
What are the key properties of 1-(isocyanomethylsulfanyl)-2-methoxybenzene?
1-(isocyanomethylsulfanyl)-2-methoxybenzene has a molecular weight of 179.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethylsulfanyl)-2-methoxybenzene is sourced from PubChem (CID 123978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).