6-(3-methylbutylsulfonyl)hexan-3-one

C11H22O3S — CID 107767963

IUPAC6-(3-methylbutylsulfonyl)hexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C11H22O3S/c1-4-11(12)6-5-8-15(13,14)9-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyDJAJVOWAZPKTKF-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.21
Rot. Bonds8

About 6-(3-methylbutylsulfonyl)hexan-3-one

6-(3-methylbutylsulfonyl)hexan-3-one (PubChem CID 107767963) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 6-(3-methylbutylsulfonyl)hexan-3-one.

Molecular Properties

Compound Name6-(3-methylbutylsulfonyl)hexan-3-one
PubChem CID107767963
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name6-(3-methylbutylsulfonyl)hexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)CCC(C)C
InChIInChI=1S/C11H22O3S/c1-4-11(12)6-5-8-15(13,14)9-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyDJAJVOWAZPKTKF-UHFFFAOYSA-N
XLogP2.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-propylsulfonylhexan-3-one
CID 106727029
ethane;7-methyloctan-3-one
CID 142816942
3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
6-amino-1-ethylsulfonylheptan-4-one
CID 116555907
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380
(7R,8S)-8-hydroxy-7-methylnonan-3-one
CID 122413902
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
heptadecane-3,7,11,15-tetrone
CID 160942813
4-methylpentanoyl fluoride;6-oxooctanamide
CID 145408347
8-ethyl-12,16-dimethylheptadecan-3-one
CID 163268451
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylsulfonyl)hexan-3-one?
The IUPAC name of 6-(3-methylbutylsulfonyl)hexan-3-one (CID 107767963) is 6-(3-methylbutylsulfonyl)hexan-3-one.
What is the SMILES notation for 6-(3-methylbutylsulfonyl)hexan-3-one?
The canonical SMILES for 6-(3-methylbutylsulfonyl)hexan-3-one is CCC(=O)CCCS(=O)(=O)CCC(C)C.
What is the InChIKey of 6-(3-methylbutylsulfonyl)hexan-3-one?
The InChIKey is DJAJVOWAZPKTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-11(12)6-5-8-15(13,14)9-7-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 6-(3-methylbutylsulfonyl)hexan-3-one?
6-(3-methylbutylsulfonyl)hexan-3-one has a molecular weight of 234.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylsulfonyl)hexan-3-one is sourced from PubChem (CID 107767963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).