3,5-diisocyanatobenzene-1,2-dithiol

C8H4N2O2S2 — CID 151663331

IUPAC3,5-diisocyanatobenzene-1,2-dithiol
SMILESO=C=Nc1cc(S)c(S)c(N=C=O)c1
InChIInChI=1S/C8H4N2O2S2/c11-3-9-5-1-6(10-4-12)8(14)7(13)2-5/h1-2,13-14H
InChIKeyQWZQIDWCMPPPBY-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.20
Rot. Bonds2

About 3,5-diisocyanatobenzene-1,2-dithiol

3,5-diisocyanatobenzene-1,2-dithiol (PubChem CID 151663331) has the molecular formula C8H4N2O2S2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3,5-diisocyanatobenzene-1,2-dithiol.

Molecular Properties

Compound Name3,5-diisocyanatobenzene-1,2-dithiol
PubChem CID151663331
Molecular FormulaC8H4N2O2S2
Molecular Weight224.27 g/mol
Exact Mass223.97
IUPAC Name3,5-diisocyanatobenzene-1,2-dithiol
SMILESO=C=Nc1cc(S)c(S)c(N=C=O)c1
InChIInChI=1S/C8H4N2O2S2/c11-3-9-5-1-6(10-4-12)8(14)7(13)2-5/h1-2,13-14H
InChIKeyQWZQIDWCMPPPBY-UHFFFAOYSA-N
XLogP2.20
TPSA58.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diisocyanatobenzene-1,2-dithiol?
The IUPAC name of 3,5-diisocyanatobenzene-1,2-dithiol (CID 151663331) is 3,5-diisocyanatobenzene-1,2-dithiol.
What is the SMILES notation for 3,5-diisocyanatobenzene-1,2-dithiol?
The canonical SMILES for 3,5-diisocyanatobenzene-1,2-dithiol is O=C=Nc1cc(S)c(S)c(N=C=O)c1.
What is the InChIKey of 3,5-diisocyanatobenzene-1,2-dithiol?
The InChIKey is QWZQIDWCMPPPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2S2/c11-3-9-5-1-6(10-4-12)8(14)7(13)2-5/h1-2,13-14H.
What are the key properties of 3,5-diisocyanatobenzene-1,2-dithiol?
3,5-diisocyanatobenzene-1,2-dithiol has a molecular weight of 224.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diisocyanatobenzene-1,2-dithiol is sourced from PubChem (CID 151663331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).