3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine

C5H10N2O2S2 — CID 154701091

IUPAC3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine
SMILESCC1(CCSS(C)(=O)=O)N=N1
InChIInChI=1S/C5H10N2O2S2/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyNDDMKXFMIDHMIS-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.25
Rot. Bonds4

About 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine

3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine (PubChem CID 154701091) has the molecular formula C5H10N2O2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine.

Molecular Properties

Compound Name3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine
PubChem CID154701091
Molecular FormulaC5H10N2O2S2
Molecular Weight194.28 g/mol
Exact Mass194.02
IUPAC Name3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine
SMILESCC1(CCSS(C)(=O)=O)N=N1
InChIInChI=1S/C5H10N2O2S2/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyNDDMKXFMIDHMIS-UHFFFAOYSA-N
XLogP1.25
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine?
The IUPAC name of 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine (CID 154701091) is 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine.
What is the SMILES notation for 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine?
The canonical SMILES for 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine is CC1(CCSS(C)(=O)=O)N=N1.
What is the InChIKey of 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine?
The InChIKey is NDDMKXFMIDHMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S2/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3.
What are the key properties of 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine?
3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine has a molecular weight of 194.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine is sourced from PubChem (CID 154701091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).