1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one

C16H22O2S — CID 104769830

IUPAC1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
SMILESCCC(C)SCC(=O)CC1CCOc2ccccc21
InChIInChI=1S/C16H22O2S/c1-3-12(2)19-11-14(17)10-13-8-9-18-16-7-5-4-6-15(13)16/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyUWBXYMDKJCEVFI-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.04
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one

1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one (PubChem CID 104769830) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
PubChem CID104769830
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
SMILESCCC(C)SCC(=O)CC1CCOc2ccccc21
InChIInChI=1S/C16H22O2S/c1-3-12(2)19-11-14(17)10-13-8-9-18-16-7-5-4-6-15(13)16/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyUWBXYMDKJCEVFI-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 104769879
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
1-(3,4-dihydro-2H-chromen-4-yl)nonan-2-one
CID 115798863
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
N-butan-2-yl-2-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 110680418
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
1-(3,4-dihydro-2H-chromen-4-yl)-3-methoxypentan-2-one
CID 116707180
1-(3,4-dihydro-2H-chromen-4-yl)-3-hydroxyhexan-2-one
CID 103454025
1-(3,4-dihydro-2H-chromen-4-yl)-4-phenylbutan-2-one
CID 104769764
1-(3,4-dihydro-2H-chromen-4-yl)-3-phenoxypropan-2-one
CID 104769789
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one (CID 104769830) is 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one is CCC(C)SCC(=O)CC1CCOc2ccccc21.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one?
The InChIKey is UWBXYMDKJCEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-12(2)19-11-14(17)10-13-8-9-18-16-7-5-4-6-15(13)16/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one?
1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one has a molecular weight of 278.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-one is sourced from PubChem (CID 104769830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).