6-(3,4-dimethylphenyl)sulfinylhexan-3-one

C14H20O2S — CID 106808594

IUPAC6-(3,4-dimethylphenyl)sulfinylhexan-3-one
SMILESCCC(=O)CCCS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O2S/c1-4-13(15)6-5-9-17(16)14-8-7-11(2)12(3)10-14/h7-8,10H,4-6,9H2,1-3H3
InChIKeyPWHHUQGNQWTVOX-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.17
Rot. Bonds6

About 6-(3,4-dimethylphenyl)sulfinylhexan-3-one

6-(3,4-dimethylphenyl)sulfinylhexan-3-one (PubChem CID 106808594) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfinylhexan-3-one.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfinylhexan-3-one
PubChem CID106808594
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name6-(3,4-dimethylphenyl)sulfinylhexan-3-one
SMILESCCC(=O)CCCS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O2S/c1-4-13(15)6-5-9-17(16)14-8-7-11(2)12(3)10-14/h7-8,10H,4-6,9H2,1-3H3
InChIKeyPWHHUQGNQWTVOX-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-methylphenyl)sulfinylhexan-3-one
CID 106808592
4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine
CID 19779523
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
6-(2,4-difluorophenyl)sulfinylhexan-3-one
CID 106808610
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
2-(3,4-dimethylphenyl)sulfinylpentan-3-one
CID 64869141
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-(3,4-dimethylphenyl)sulfinyl-1-(5-methylthiophen-2-yl)ethanone
CID 64636687
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
CID 61302605

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)sulfinylhexan-3-one?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfinylhexan-3-one (CID 106808594) is 6-(3,4-dimethylphenyl)sulfinylhexan-3-one.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfinylhexan-3-one?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfinylhexan-3-one is CCC(=O)CCCS(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfinylhexan-3-one?
The InChIKey is PWHHUQGNQWTVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-13(15)6-5-9-17(16)14-8-7-11(2)12(3)10-14/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)sulfinylhexan-3-one?
6-(3,4-dimethylphenyl)sulfinylhexan-3-one has a molecular weight of 252.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)sulfinylhexan-3-one is sourced from PubChem (CID 106808594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).