4,4-di(propan-2-yl)thiane 1,1-dioxide

C11H22O2S — CID 21069099

IUPAC4,4-di(propan-2-yl)thiane 1,1-dioxide
SMILESCC(C)C1(C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22O2S/c1-9(2)11(10(3)4)5-7-14(12,13)8-6-11/h9-10H,5-8H2,1-4H3
InChIKeyIXYFLINOZYTRAA-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.49
Rot. Bonds2

About 4,4-di(propan-2-yl)thiane 1,1-dioxide

4,4-di(propan-2-yl)thiane 1,1-dioxide (PubChem CID 21069099) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4,4-di(propan-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4,4-di(propan-2-yl)thiane 1,1-dioxide
PubChem CID21069099
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name4,4-di(propan-2-yl)thiane 1,1-dioxide
SMILESCC(C)C1(C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C11H22O2S/c1-9(2)11(10(3)4)5-7-14(12,13)8-6-11/h9-10H,5-8H2,1-4H3
InChIKeyIXYFLINOZYTRAA-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-di(propan-2-yl)thiane 1,1-dioxide?
The IUPAC name of 4,4-di(propan-2-yl)thiane 1,1-dioxide (CID 21069099) is 4,4-di(propan-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4,4-di(propan-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 4,4-di(propan-2-yl)thiane 1,1-dioxide is CC(C)C1(C(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4,4-di(propan-2-yl)thiane 1,1-dioxide?
The InChIKey is IXYFLINOZYTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-9(2)11(10(3)4)5-7-14(12,13)8-6-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 4,4-di(propan-2-yl)thiane 1,1-dioxide?
4,4-di(propan-2-yl)thiane 1,1-dioxide has a molecular weight of 218.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(propan-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 21069099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).