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

C13H16O2S — CID 82164508

IUPAC3-(4-propanoylphenyl)sulfanylbutan-2-one
SMILESCCC(=O)c1ccc(SC(C)C(C)=O)cc1
InChIInChI=1S/C13H16O2S/c1-4-13(15)11-5-7-12(8-6-11)16-10(3)9(2)14/h5-8,10H,4H2,1-3H3
InChIKeyNANTUSZSCSZJTJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.35
Rot. Bonds5

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

3-(4-propanoylphenyl)sulfanylbutan-2-one (PubChem CID 82164508) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(4-propanoylphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(4-propanoylphenyl)sulfanylbutan-2-one
PubChem CID82164508
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-(4-propanoylphenyl)sulfanylbutan-2-one
SMILESCCC(=O)c1ccc(SC(C)C(C)=O)cc1
InChIInChI=1S/C13H16O2S/c1-4-13(15)11-5-7-12(8-6-11)16-10(3)9(2)14/h5-8,10H,4H2,1-3H3
InChIKeyNANTUSZSCSZJTJ-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
CID 82165596
3-(4-propanoylphenyl)sulfonylbutan-2-one
CID 82164567
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
CID 96672644
1-(4-aminophenyl)propan-1-one
CID 6270
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752

Frequently Asked Questions

What is the IUPAC name of 3-(4-propanoylphenyl)sulfanylbutan-2-one?
The IUPAC name of 3-(4-propanoylphenyl)sulfanylbutan-2-one (CID 82164508) is 3-(4-propanoylphenyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(4-propanoylphenyl)sulfanylbutan-2-one?
The canonical SMILES for 3-(4-propanoylphenyl)sulfanylbutan-2-one is CCC(=O)c1ccc(SC(C)C(C)=O)cc1.
What is the InChIKey of 3-(4-propanoylphenyl)sulfanylbutan-2-one?
The InChIKey is NANTUSZSCSZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-4-13(15)11-5-7-12(8-6-11)16-10(3)9(2)14/h5-8,10H,4H2,1-3H3.
What are the key properties of 3-(4-propanoylphenyl)sulfanylbutan-2-one?
3-(4-propanoylphenyl)sulfanylbutan-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propanoylphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 82164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).