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

C7H12O3S — CID 176603312

IUPAC2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCC1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-2-4-10-5-3-7-6-11(7,8)9/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyFTPHVMNAFRMXJT-DUXPYHPUSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds4

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

2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide (PubChem CID 176603312) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
PubChem CID176603312
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCC1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-2-4-10-5-3-7-6-11(7,8)9/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyFTPHVMNAFRMXJT-DUXPYHPUSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide (CID 176603312) is 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide is C/C=C/OCCC1CS1(=O)=O.
What is the InChIKey of 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
The InChIKey is FTPHVMNAFRMXJT-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-4-10-5-3-7-6-11(7,8)9/h2,4,7H,3,5-6H2,1H3/b4-2+.
What are the key properties of 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide?
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176603312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).