1-(benzenesulfinyl)-4-isothiocyanatobenzene

C13H9NOS2 — CID 23274654

IUPAC1-(benzenesulfinyl)-4-isothiocyanatobenzene
SMILESO=S(c1ccccc1)c1ccc(N=C=S)cc1
InChIInChI=1S/C13H9NOS2/c15-17(12-4-2-1-3-5-12)13-8-6-11(7-9-13)14-10-16/h1-9H
InChIKeyHMCVDUQIQVGYJA-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.59
Rot. Bonds3

About 1-(benzenesulfinyl)-4-isothiocyanatobenzene

1-(benzenesulfinyl)-4-isothiocyanatobenzene (PubChem CID 23274654) has the molecular formula C13H9NOS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(benzenesulfinyl)-4-isothiocyanatobenzene
PubChem CID23274654
Molecular FormulaC13H9NOS2
Molecular Weight259.36 g/mol
Exact Mass259.01
IUPAC Name1-(benzenesulfinyl)-4-isothiocyanatobenzene
SMILESO=S(c1ccccc1)c1ccc(N=C=S)cc1
InChIInChI=1S/C13H9NOS2/c15-17(12-4-2-1-3-5-12)13-8-6-11(7-9-13)14-10-16/h1-9H
InChIKeyHMCVDUQIQVGYJA-UHFFFAOYSA-N
XLogP3.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.59
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-(benzenesulfinyl)-4-isothiocyanatobenzene 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-(benzenesulfinyl)-4-isothiocyanatobenzene?
The IUPAC name of 1-(benzenesulfinyl)-4-isothiocyanatobenzene (CID 23274654) is 1-(benzenesulfinyl)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(benzenesulfinyl)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(benzenesulfinyl)-4-isothiocyanatobenzene is O=S(c1ccccc1)c1ccc(N=C=S)cc1.
What is the InChIKey of 1-(benzenesulfinyl)-4-isothiocyanatobenzene?
The InChIKey is HMCVDUQIQVGYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS2/c15-17(12-4-2-1-3-5-12)13-8-6-11(7-9-13)14-10-16/h1-9H.
What are the key properties of 1-(benzenesulfinyl)-4-isothiocyanatobenzene?
1-(benzenesulfinyl)-4-isothiocyanatobenzene has a molecular weight of 259.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-4-isothiocyanatobenzene is sourced from PubChem (CID 23274654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).