1-(2-isothiocyanatoethyl)-4-methoxybenzene

C10H11NOS — CID 2392401

IUPAC1-(2-isothiocyanatoethyl)-4-methoxybenzene
SMILESCOc1ccc(CCN=C=S)cc1
InChIInChI=1S/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3
InChIKeyJIZVGEJTLPEYLM-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.34
Rot. Bonds4

About 1-(2-isothiocyanatoethyl)-4-methoxybenzene

1-(2-isothiocyanatoethyl)-4-methoxybenzene (PubChem CID 2392401) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(2-isothiocyanatoethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-isothiocyanatoethyl)-4-methoxybenzene
PubChem CID2392401
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name1-(2-isothiocyanatoethyl)-4-methoxybenzene
SMILESCOc1ccc(CCN=C=S)cc1
InChIInChI=1S/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3
InChIKeyJIZVGEJTLPEYLM-UHFFFAOYSA-N
XLogP2.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.34
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-isothiocyanatoethyl)-4-methoxybenzene?
The IUPAC name of 1-(2-isothiocyanatoethyl)-4-methoxybenzene (CID 2392401) is 1-(2-isothiocyanatoethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-isothiocyanatoethyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-isothiocyanatoethyl)-4-methoxybenzene is COc1ccc(CCN=C=S)cc1.
What is the InChIKey of 1-(2-isothiocyanatoethyl)-4-methoxybenzene?
The InChIKey is JIZVGEJTLPEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3.
What are the key properties of 1-(2-isothiocyanatoethyl)-4-methoxybenzene?
1-(2-isothiocyanatoethyl)-4-methoxybenzene has a molecular weight of 193.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isothiocyanatoethyl)-4-methoxybenzene is sourced from PubChem (CID 2392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).