2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide

C7H12O3S — CID 176605153

IUPAC2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
SMILESC/C=C/OC(C)C1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-10-6(2)7-5-11(7,8)9/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyCMWIBJFHGNRAHB-ONEGZZNKSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds3

About 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide

2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide (PubChem CID 176605153) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
PubChem CID176605153
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
SMILESC/C=C/OC(C)C1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-10-6(2)7-5-11(7,8)9/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyCMWIBJFHGNRAHB-ONEGZZNKSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(Ethenylsulfonylmethyl)oxirane
CID 20295713
2-(Prop-2-enylsulfonylmethyl)oxirane
CID 20295714
2-(Ethylsulfonylmethylidene)oxirane
CID 57016156
3-Prop-1-enoxythiolane 1,1-dioxide
CID 57782399
3-[(Z)-prop-1-enoxy]thiolane 1,1-dioxide
CID 67733785
3-[(E)-prop-1-enoxy]thiolane 1,1-dioxide
CID 67733786
2-Ethenoxy-1-methylsulfonylpropane
CID 156673776
2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
CID 176602966
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176602968
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
2-(1-Ethenoxyethyl)thiirane 1,1-dioxide
CID 176603564

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The IUPAC name of 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide (CID 176605153) is 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide is C/C=C/OC(C)C1CS1(=O)=O.
What is the InChIKey of 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The InChIKey is CMWIBJFHGNRAHB-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-4-10-6(2)7-5-11(7,8)9/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176605153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).