2,3-diisocyanato-2-methyl-1,4-dithiane

C7H8N2O2S2 — CID 87282372

IUPAC2,3-diisocyanato-2-methyl-1,4-dithiane
SMILESCC1(N=C=O)SCCSC1N=C=O
InChIInChI=1S/C7H8N2O2S2/c1-7(9-5-11)6(8-4-10)12-2-3-13-7/h6H,2-3H2,1H3
InChIKeyKURXPPUFJIJSOH-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.18
Rot. Bonds2

About 2,3-diisocyanato-2-methyl-1,4-dithiane

2,3-diisocyanato-2-methyl-1,4-dithiane (PubChem CID 87282372) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2,3-diisocyanato-2-methyl-1,4-dithiane.

Molecular Properties

Compound Name2,3-diisocyanato-2-methyl-1,4-dithiane
PubChem CID87282372
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC Name2,3-diisocyanato-2-methyl-1,4-dithiane
SMILESCC1(N=C=O)SCCSC1N=C=O
InChIInChI=1S/C7H8N2O2S2/c1-7(9-5-11)6(8-4-10)12-2-3-13-7/h6H,2-3H2,1H3
InChIKeyKURXPPUFJIJSOH-UHFFFAOYSA-N
XLogP1.18
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyanato-2-methyl-1,4-dithiane?
The IUPAC name of 2,3-diisocyanato-2-methyl-1,4-dithiane (CID 87282372) is 2,3-diisocyanato-2-methyl-1,4-dithiane.
What is the SMILES notation for 2,3-diisocyanato-2-methyl-1,4-dithiane?
The canonical SMILES for 2,3-diisocyanato-2-methyl-1,4-dithiane is CC1(N=C=O)SCCSC1N=C=O.
What is the InChIKey of 2,3-diisocyanato-2-methyl-1,4-dithiane?
The InChIKey is KURXPPUFJIJSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c1-7(9-5-11)6(8-4-10)12-2-3-13-7/h6H,2-3H2,1H3.
What are the key properties of 2,3-diisocyanato-2-methyl-1,4-dithiane?
2,3-diisocyanato-2-methyl-1,4-dithiane has a molecular weight of 216.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyanato-2-methyl-1,4-dithiane is sourced from PubChem (CID 87282372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).