4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide

C9H16O3S — CID 167172166

IUPAC4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide
SMILESC=C(C)OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h9H,1,3-7H2,2H3
InChIKeyVVACAVXTABLBDW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide

4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide (PubChem CID 167172166) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide
PubChem CID167172166
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide
SMILESC=C(C)OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h9H,1,3-7H2,2H3
InChIKeyVVACAVXTABLBDW-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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-(2-Methylprop-2-enylsulfonyl)oxane
CID 162418091
(S)-2-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 162786691
4-(Tert-butylsulfonylmethyl)oxane
CID 57881315
4-Methyl-4-(2-methylpropylsulfonyl)oxane
CID 58814935
4-(2-Methylbutan-2-ylsulfonylmethyl)oxane
CID 66695302
4-(Ethylsulfonylmethyl)oxane
CID 68236720
4-[2-(2-Methylbutan-2-ylsulfonyl)ethyl]oxane
CID 68390111
4-(1-Methoxyethyl)thiane 1,1-dioxide
CID 89065928
4-[(2-Methylpropan-2-yl)oxymethyl]thiane 1,1-dioxide
CID 118230654
4-(Ethoxymethyl)thiane 1,1-dioxide
CID 118233228
4-[2-[(2-Methylpropan-2-yl)oxy]ethyl]thiane 1,1-dioxide
CID 118654792
4-(3-Methylpentan-3-ylsulfonylmethyl)oxane
CID 126695107

Frequently Asked Questions

What is the IUPAC name of 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide (CID 167172166) is 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide is C=C(C)OCC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is VVACAVXTABLBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h9H,1,3-7H2,2H3.
What are the key properties of 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide?
4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-1-en-2-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 167172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).