3-(4-methylsulfonylphenyl)sulfanylbutan-2-one

C11H14O3S2 — CID 62403648

IUPAC3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O3S2/c1-8(12)9(2)15-10-4-6-11(7-5-10)16(3,13)14/h4-7,9H,1-3H3
InChIKeyIYDHKWFXHQYQSZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.16
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one

3-(4-methylsulfonylphenyl)sulfanylbutan-2-one (PubChem CID 62403648) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
PubChem CID62403648
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H14O3S2/c1-8(12)9(2)15-10-4-6-11(7-5-10)16(3,13)14/h4-7,9H,1-3H3
InChIKeyIYDHKWFXHQYQSZ-UHFFFAOYSA-N
XLogP2.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
N-(ethylcarbamoyl)-2-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 56822525
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one
CID 82095710
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
3-(4-methylsulfonylphenyl)sulfanylpentan-1-amine
CID 63238314
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one (CID 62403648) is 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one is CC(=O)C(C)Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one?
The InChIKey is IYDHKWFXHQYQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-8(12)9(2)15-10-4-6-11(7-5-10)16(3,13)14/h4-7,9H,1-3H3.
What are the key properties of 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one?
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one has a molecular weight of 258.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 62403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).