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

C9H16O3S — CID 176604072

IUPAC2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide
SMILESC/C=C/OCCC1CCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-6-12-7-5-9-4-3-8-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyYJQSJHMDMGREDQ-QHHAFSJGSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds4

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

2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide (PubChem CID 176604072) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide
PubChem CID176604072
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide
SMILESC/C=C/OCCC1CCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-6-12-7-5-9-4-3-8-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyYJQSJHMDMGREDQ-QHHAFSJGSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide (CID 176604072) is 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide is C/C=C/OCCC1CCCS1(=O)=O.
What is the InChIKey of 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide?
The InChIKey is YJQSJHMDMGREDQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-6-12-7-5-9-4-3-8-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide?
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.50, 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]thiolane 1,1-dioxide is sourced from PubChem (CID 176604072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).