3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide

C6H9NO2S — CID 3701664

IUPAC3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC(N2CC2)C1
InChIInChI=1S/C6H9NO2S/c8-10(9)4-1-6(5-10)7-2-3-7/h1,4,6H,2-3,5H2
InChIKeyMSFOGTTYGAOWGI-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.39
Rot. Bonds1

About 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide

3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 3701664) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
PubChem CID3701664
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=CC(N2CC2)C1
InChIInChI=1S/C6H9NO2S/c8-10(9)4-1-6(5-10)7-2-3-7/h1,4,6H,2-3,5H2
InChIKeyMSFOGTTYGAOWGI-UHFFFAOYSA-N
XLogP-0.39
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide (CID 3701664) is 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=CC(N2CC2)C1.
What is the InChIKey of 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is MSFOGTTYGAOWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-10(9)4-1-6(5-10)7-2-3-7/h1,4,6H,2-3,5H2.
What are the key properties of 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide?
3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 159.21 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-yl)-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 3701664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).