ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate

C16H22O3S — CID 82164881

IUPACethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-5-14(16(18)19-6-2)20-13-9-7-12(8-10-13)15(17)11(3)4/h7-11,14H,5-6H2,1-4H3
InChIKeyBXVNDUDHIJVFJI-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate

ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate (PubChem CID 82164881) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
PubChem CID82164881
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-5-14(16(18)19-6-2)20-13-9-7-12(8-10-13)15(17)11(3)4/h7-11,14H,5-6H2,1-4H3
InChIKeyBXVNDUDHIJVFJI-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
ethyl 2-(3-formylphenyl)sulfanylbutanoate
CID 66354075
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate (CID 82164881) is ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The InChIKey is BXVNDUDHIJVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-5-14(16(18)19-6-2)20-13-9-7-12(8-10-13)15(17)11(3)4/h7-11,14H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate has a molecular weight of 294.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 82164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).