2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol

C11H22O4S — CID 65149000

IUPAC2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol
SMILESCC1(C)CC(O)(CCCS(C)(=O)=O)CCO1
InChIInChI=1S/C11H22O4S/c1-10(2)9-11(12,6-7-15-10)5-4-8-16(3,13)14/h12H,4-9H2,1-3H3
InChIKeyFBISOQSKGWNGTH-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.13
Rot. Bonds4

About 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol

2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol (PubChem CID 65149000) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol
PubChem CID65149000
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol
SMILESCC1(C)CC(O)(CCCS(C)(=O)=O)CCO1
InChIInChI=1S/C11H22O4S/c1-10(2)9-11(12,6-7-15-10)5-4-8-16(3,13)14/h12H,4-9H2,1-3H3
InChIKeyFBISOQSKGWNGTH-UHFFFAOYSA-N
XLogP1.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol?
The IUPAC name of 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol (CID 65149000) is 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol?
The canonical SMILES for 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol is CC1(C)CC(O)(CCCS(C)(=O)=O)CCO1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol?
The InChIKey is FBISOQSKGWNGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-10(2)9-11(12,6-7-15-10)5-4-8-16(3,13)14/h12H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol?
2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol has a molecular weight of 250.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylsulfonylpropyl)oxan-4-ol is sourced from PubChem (CID 65149000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).