3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one

C14H20O2S — CID 107767987

IUPAC3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C)CCS(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-12(2)8-10-17(16)11-9-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyJJKGJHYRTTVXCA-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.05
Rot. Bonds7

About 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one

3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one (PubChem CID 107767987) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
PubChem CID107767987
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C)CCS(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-12(2)8-10-17(16)11-9-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyJJKGJHYRTTVXCA-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one (CID 107767987) is 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one is CC(C)CCS(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one?
The InChIKey is JJKGJHYRTTVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-12(2)8-10-17(16)11-9-14(15)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one?
3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one is sourced from PubChem (CID 107767987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).