5-(isothiocyanatomethyl)-1,3-benzodioxole

C9H7NO2S — CID 2795371

IUPAC5-(isothiocyanatomethyl)-1,3-benzodioxole
SMILESS=C=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
InChIKeyPUJWRDBPAFJUJW-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.02
Rot. Bonds2

About 5-(isothiocyanatomethyl)-1,3-benzodioxole

5-(isothiocyanatomethyl)-1,3-benzodioxole (PubChem CID 2795371) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-1,3-benzodioxole
PubChem CID2795371
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name5-(isothiocyanatomethyl)-1,3-benzodioxole
SMILESS=C=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
InChIKeyPUJWRDBPAFJUJW-UHFFFAOYSA-N
XLogP2.02
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(isothiocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 5-(isothiocyanatomethyl)-1,3-benzodioxole (CID 2795371) is 5-(isothiocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(isothiocyanatomethyl)-1,3-benzodioxole is S=C=NCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(isothiocyanatomethyl)-1,3-benzodioxole?
The InChIKey is PUJWRDBPAFJUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2.
What are the key properties of 5-(isothiocyanatomethyl)-1,3-benzodioxole?
5-(isothiocyanatomethyl)-1,3-benzodioxole has a molecular weight of 193.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 2795371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).