1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one

C14H20OS2 — CID 82052815

IUPAC1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCCSc1ccc(C(=O)CCSC(C)C)cc1
InChIInChI=1S/C14H20OS2/c1-4-16-13-7-5-12(6-8-13)14(15)9-10-17-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZQSWPYBYUBEEOD-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.51
Rot. Bonds7

About 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one

1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one (PubChem CID 82052815) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
PubChem CID82052815
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCCSc1ccc(C(=O)CCSC(C)C)cc1
InChIInChI=1S/C14H20OS2/c1-4-16-13-7-5-12(6-8-13)14(15)9-10-17-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZQSWPYBYUBEEOD-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
2-(3,5-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848111
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
1-(4-ethylsulfanylphenyl)-2,2,3,3-tetrafluoropropan-1-one
CID 138756099
4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
2-cyclopentyl-1-(4-ethylsulfanylphenyl)ethanone
CID 106848056

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one (CID 82052815) is 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one is CCSc1ccc(C(=O)CCSC(C)C)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The InChIKey is ZQSWPYBYUBEEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-4-16-13-7-5-12(6-8-13)14(15)9-10-17-11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one has a molecular weight of 268.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 82052815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).