4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane

C12H20O3S — CID 163925616

IUPAC4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
SMILESC=C=C(C)CC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C12H20O3S/c1-4-11(2)9-12(10-16(3,13)14)5-7-15-8-6-12/h1,5-10H2,2-3H3
InChIKeyREFDEWQTWLCRHD-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.95
Rot. Bonds4

About 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane

4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane (PubChem CID 163925616) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
PubChem CID163925616
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane
SMILESC=C=C(C)CC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C12H20O3S/c1-4-11(2)9-12(10-16(3,13)14)5-7-15-8-6-12/h1,5-10H2,2-3H3
InChIKeyREFDEWQTWLCRHD-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane?
The IUPAC name of 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane (CID 163925616) is 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane?
The canonical SMILES for 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane is C=C=C(C)CC1(CS(C)(=O)=O)CCOCC1.
What is the InChIKey of 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane?
The InChIKey is REFDEWQTWLCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-4-11(2)9-12(10-16(3,13)14)5-7-15-8-6-12/h1,5-10H2,2-3H3.
What are the key properties of 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane?
4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane has a molecular weight of 244.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbuta-2,3-dienyl)-4-(methylsulfonylmethyl)oxane is sourced from PubChem (CID 163925616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).