3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane

C12H24O3S — CID 140915565

IUPAC3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane
SMILESCC(C)CCS(=O)(=O)CC1(C(C)C)COC1
InChIInChI=1S/C12H24O3S/c1-10(2)5-6-16(13,14)9-12(11(3)4)7-15-8-12/h10-11H,5-9H2,1-4H3
InChIKeyNYKRTFKJDFMRJB-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.12
Rot. Bonds6

About 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane

3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane (PubChem CID 140915565) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane.

Molecular Properties

Compound Name3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane
PubChem CID140915565
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane
SMILESCC(C)CCS(=O)(=O)CC1(C(C)C)COC1
InChIInChI=1S/C12H24O3S/c1-10(2)5-6-16(13,14)9-12(11(3)4)7-15-8-12/h10-11H,5-9H2,1-4H3
InChIKeyNYKRTFKJDFMRJB-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3-propan-2-ylthietane 1,1-dioxide;3-propan-2-yl-3-(trifluoromethyl)oxetane
CID 160204706
3-[Difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane
CID 164775754
2-Ethylsulfonyl-1-methoxy-2-(methoxymethyl)-3-methylbutane
CID 19985414
3-Methyl-3-(2-methylpropylsulfonyl)oxetane
CID 58814819
3-Ethyl-3-(methylsulfonylmethyl)oxetane
CID 68471956
1-(2-Methoxyethylsulfonyl)-3,3-dimethylbutane
CID 88274312
3-Tert-butyl-3-methylsulfonyloxetane
CID 126763965
3-Tert-butyl-3-methoxythietane 1,1-dioxide
CID 126764356
3-Methyl-3-(propylsulfonylmethyl)oxetane
CID 130383023
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
CID 131972630
2-Methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
CID 140915606
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
CID 157472512

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane?
The IUPAC name of 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane (CID 140915565) is 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane.
What is the SMILES notation for 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane?
The canonical SMILES for 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane is CC(C)CCS(=O)(=O)CC1(C(C)C)COC1.
What is the InChIKey of 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane?
The InChIKey is NYKRTFKJDFMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-10(2)5-6-16(13,14)9-12(11(3)4)7-15-8-12/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane?
3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane has a molecular weight of 248.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfonylmethyl)-3-propan-2-yloxetane is sourced from PubChem (CID 140915565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).