propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate

C16H22O3S — CID 82164765

IUPACpropan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
SMILESCCCCC(=O)c1ccc(SCC(=O)OC(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-4-5-6-15(17)13-7-9-14(10-8-13)20-11-16(18)19-12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyZDUNEPIJCVQUOZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.10
Rot. Bonds8

About propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate

propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate (PubChem CID 82164765) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
PubChem CID82164765
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namepropan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
SMILESCCCCC(=O)c1ccc(SCC(=O)OC(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-4-5-6-15(17)13-7-9-14(10-8-13)20-11-16(18)19-12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyZDUNEPIJCVQUOZ-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
CID 82164464
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052815

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate (CID 82164765) is propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate is CCCCC(=O)c1ccc(SCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate?
The InChIKey is ZDUNEPIJCVQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-5-6-15(17)13-7-9-14(10-8-13)20-11-16(18)19-12(2)3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate?
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate has a molecular weight of 294.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate is sourced from PubChem (CID 82164765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).