1,1-diisothiocyanatoethane

C4H4N2S2 — CID 54431884

IUPAC1,1-diisothiocyanatoethane
SMILESCC(N=C=S)N=C=S
InChIInChI=1S/C4H4N2S2/c1-4(5-2-7)6-3-8/h4H,1H3
InChIKeyWIAUKIVEWOOGSX-UHFFFAOYSA-N
MW144.22 g/mol
LogP1.54
Rot. Bonds2

About 1,1-diisothiocyanatoethane

1,1-diisothiocyanatoethane (PubChem CID 54431884) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1,1-diisothiocyanatoethane.

Molecular Properties

Compound Name1,1-diisothiocyanatoethane
PubChem CID54431884
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Name1,1-diisothiocyanatoethane
SMILESCC(N=C=S)N=C=S
InChIInChI=1S/C4H4N2S2/c1-4(5-2-7)6-3-8/h4H,1H3
InChIKeyWIAUKIVEWOOGSX-UHFFFAOYSA-N
XLogP1.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 51.54
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 1,1-diisothiocyanatoethane?
The IUPAC name of 1,1-diisothiocyanatoethane (CID 54431884) is 1,1-diisothiocyanatoethane.
What is the SMILES notation for 1,1-diisothiocyanatoethane?
The canonical SMILES for 1,1-diisothiocyanatoethane is CC(N=C=S)N=C=S.
What is the InChIKey of 1,1-diisothiocyanatoethane?
The InChIKey is WIAUKIVEWOOGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c1-4(5-2-7)6-3-8/h4H,1H3.
What are the key properties of 1,1-diisothiocyanatoethane?
1,1-diisothiocyanatoethane has a molecular weight of 144.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisothiocyanatoethane is sourced from PubChem (CID 54431884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).