1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine

C7H13NOS — CID 134985988

IUPAC1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine
SMILESCCS(=O)/C=C(\C)N1CC1
InChIInChI=1S/C7H13NOS/c1-3-10(9)6-7(2)8-4-5-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyCZDFACVRLFQRSO-VOTSOKGWSA-N
MW159.25 g/mol
LogP0.93
Rot. Bonds3

About 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine

1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine (PubChem CID 134985988) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine.

Molecular Properties

Compound Name1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine
PubChem CID134985988
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine
SMILESCCS(=O)/C=C(\C)N1CC1
InChIInChI=1S/C7H13NOS/c1-3-10(9)6-7(2)8-4-5-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyCZDFACVRLFQRSO-VOTSOKGWSA-N
XLogP0.93
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine?
The IUPAC name of 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine (CID 134985988) is 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine.
What is the SMILES notation for 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine?
The canonical SMILES for 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine is CCS(=O)/C=C(\C)N1CC1.
What is the InChIKey of 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine?
The InChIKey is CZDFACVRLFQRSO-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13NOS/c1-3-10(9)6-7(2)8-4-5-8/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine?
1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine has a molecular weight of 159.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-ethylsulfinylprop-1-en-2-yl]aziridine is sourced from PubChem (CID 134985988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).