2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide

C9H16O3S — CID 176603109

IUPAC2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
SMILESC/C=C/OCC1CCCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-6-12-8-9-5-3-4-7-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyDUDAKYATVVUFJP-QHHAFSJGSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds3

About 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide

2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide (PubChem CID 176603109) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
PubChem CID176603109
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
SMILESC/C=C/OCC1CCCCS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-6-12-8-9-5-3-4-7-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyDUDAKYATVVUFJP-QHHAFSJGSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

2-But-3-en-2-ylsulfonyloxane
CID 67543351
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603350
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
2-[2-[(E)-prop-1-enoxy]ethyl]thiolane 1-oxide
CID 176603489

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide (CID 176603109) is 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide is C/C=C/OCC1CCCCS1(=O)=O.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
The InChIKey is DUDAKYATVVUFJP-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-6-12-8-9-5-3-4-7-13(9,10)11/h2,6,9H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide?
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).