4-(3-methylpentan-3-ylsulfonylmethyl)oxane

C12H24O3S — CID 126695107

IUPAC4-(3-methylpentan-3-ylsulfonylmethyl)oxane
SMILESCCC(C)(CC)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H24O3S/c1-4-12(3,5-2)16(13,14)10-11-6-8-15-9-7-11/h11H,4-10H2,1-3H3
InChIKeyBENRZJXDKWANRM-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.41
Rot. Bonds5

About 4-(3-methylpentan-3-ylsulfonylmethyl)oxane

4-(3-methylpentan-3-ylsulfonylmethyl)oxane (PubChem CID 126695107) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(3-methylpentan-3-ylsulfonylmethyl)oxane.

Molecular Properties

Compound Name4-(3-methylpentan-3-ylsulfonylmethyl)oxane
PubChem CID126695107
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name4-(3-methylpentan-3-ylsulfonylmethyl)oxane
SMILESCCC(C)(CC)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H24O3S/c1-4-12(3,5-2)16(13,14)10-11-6-8-15-9-7-11/h11H,4-10H2,1-3H3
InChIKeyBENRZJXDKWANRM-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-ylsulfonylmethyl)oxane?
The IUPAC name of 4-(3-methylpentan-3-ylsulfonylmethyl)oxane (CID 126695107) is 4-(3-methylpentan-3-ylsulfonylmethyl)oxane.
What is the SMILES notation for 4-(3-methylpentan-3-ylsulfonylmethyl)oxane?
The canonical SMILES for 4-(3-methylpentan-3-ylsulfonylmethyl)oxane is CCC(C)(CC)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of 4-(3-methylpentan-3-ylsulfonylmethyl)oxane?
The InChIKey is BENRZJXDKWANRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-12(3,5-2)16(13,14)10-11-6-8-15-9-7-11/h11H,4-10H2,1-3H3.
What are the key properties of 4-(3-methylpentan-3-ylsulfonylmethyl)oxane?
4-(3-methylpentan-3-ylsulfonylmethyl)oxane has a molecular weight of 248.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-ylsulfonylmethyl)oxane is sourced from PubChem (CID 126695107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).