3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one

C10H20O3S — CID 64641996

IUPAC3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
SMILESCC(C)CS(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(2)6-14(12,13)7-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHQBVTBKYBKYAMA-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.67
Rot. Bonds4

About 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one

3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one (PubChem CID 64641996) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
PubChem CID64641996
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
SMILESCC(C)CS(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(2)6-14(12,13)7-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHQBVTBKYBKYAMA-UHFFFAOYSA-N
XLogP1.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one (CID 64641996) is 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one is CC(C)CS(=O)(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one?
The InChIKey is HQBVTBKYBKYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-8(2)6-14(12,13)7-9(11)10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one?
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one has a molecular weight of 220.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one is sourced from PubChem (CID 64641996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).