3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine

C8H14N2S — CID 174192391

IUPAC3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
SMILESC#CCCC1(CCSC)NN1
InChIInChI=1S/C8H14N2S/c1-3-4-5-8(9-10-8)6-7-11-2/h1,9-10H,4-7H2,2H3
InChIKeyZAFXHPPCDGVYEQ-UHFFFAOYSA-N
MW170.28 g/mol
LogP0.96
Rot. Bonds5

About 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine

3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine (PubChem CID 174192391) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine.

Molecular Properties

Compound Name3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
PubChem CID174192391
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine
SMILESC#CCCC1(CCSC)NN1
InChIInChI=1S/C8H14N2S/c1-3-4-5-8(9-10-8)6-7-11-2/h1,9-10H,4-7H2,2H3
InChIKeyZAFXHPPCDGVYEQ-UHFFFAOYSA-N
XLogP0.96
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine?
The IUPAC name of 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine (CID 174192391) is 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine.
What is the SMILES notation for 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine?
The canonical SMILES for 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine is C#CCCC1(CCSC)NN1.
What is the InChIKey of 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine?
The InChIKey is ZAFXHPPCDGVYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-4-5-8(9-10-8)6-7-11-2/h1,9-10H,4-7H2,2H3.
What are the key properties of 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine?
3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine has a molecular weight of 170.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-(2-methylsulfanylethyl)diaziridine is sourced from PubChem (CID 174192391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).