3-(3-methylbutylsulfonyl)butan-2-one

C9H18O3S — CID 107767934

IUPAC3-(3-methylbutylsulfonyl)butan-2-one
SMILESCC(=O)C(C)S(=O)(=O)CCC(C)C
InChIInChI=1S/C9H18O3S/c1-7(2)5-6-13(11,12)9(4)8(3)10/h7,9H,5-6H2,1-4H3
InChIKeyQHCLSBJRJUUUNX-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.42
Rot. Bonds5

About 3-(3-methylbutylsulfonyl)butan-2-one

3-(3-methylbutylsulfonyl)butan-2-one (PubChem CID 107767934) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(3-methylbutylsulfonyl)butan-2-one.

Molecular Properties

Compound Name3-(3-methylbutylsulfonyl)butan-2-one
PubChem CID107767934
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(3-methylbutylsulfonyl)butan-2-one
SMILESCC(=O)C(C)S(=O)(=O)CCC(C)C
InChIInChI=1S/C9H18O3S/c1-7(2)5-6-13(11,12)9(4)8(3)10/h7,9H,5-6H2,1-4H3
InChIKeyQHCLSBJRJUUUNX-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-methylbutylsulfonyl)propanoate
CID 107746791
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
3-methyl-1-methylsulfonylbutane
CID 20712453
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
3-benzylsulfonylbutan-2-one
CID 64644087
3-methylbutane-1-sulfonyl bromide
CID 87774159
lithium 3-methylbutane-1-sulfonate
CID 122481809
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
CID 63858018

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfonyl)butan-2-one?
The IUPAC name of 3-(3-methylbutylsulfonyl)butan-2-one (CID 107767934) is 3-(3-methylbutylsulfonyl)butan-2-one.
What is the SMILES notation for 3-(3-methylbutylsulfonyl)butan-2-one?
The canonical SMILES for 3-(3-methylbutylsulfonyl)butan-2-one is CC(=O)C(C)S(=O)(=O)CCC(C)C.
What is the InChIKey of 3-(3-methylbutylsulfonyl)butan-2-one?
The InChIKey is QHCLSBJRJUUUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(2)5-6-13(11,12)9(4)8(3)10/h7,9H,5-6H2,1-4H3.
What are the key properties of 3-(3-methylbutylsulfonyl)butan-2-one?
3-(3-methylbutylsulfonyl)butan-2-one has a molecular weight of 206.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfonyl)butan-2-one is sourced from PubChem (CID 107767934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).