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

C15H20O3S — CID 82164885

IUPACmethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
SMILESCCC(Sc1ccc(C(=O)C(C)C)cc1)C(=O)OC
InChIInChI=1S/C15H20O3S/c1-5-13(15(17)18-4)19-12-8-6-11(7-9-12)14(16)10(2)3/h6-10,13H,5H2,1-4H3
InChIKeyYUMMMEURTIOXCM-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.57
Rot. Bonds6

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

methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate (PubChem CID 82164885) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
PubChem CID82164885
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
SMILESCCC(Sc1ccc(C(=O)C(C)C)cc1)C(=O)OC
InChIInChI=1S/C15H20O3S/c1-5-13(15(17)18-4)19-12-8-6-11(7-9-12)14(16)10(2)3/h6-10,13H,5H2,1-4H3
InChIKeyYUMMMEURTIOXCM-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
methyl 2-(3-methylphenyl)sulfanylbutanoate
CID 54062372
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
CID 117035553
methyl 2-phenylsulfanylhexanoate
CID 12957041
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The IUPAC name of methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate (CID 82164885) is methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate.
What is the SMILES notation for methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The canonical SMILES for methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate is CCC(Sc1ccc(C(=O)C(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
The InChIKey is YUMMMEURTIOXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-5-13(15(17)18-4)19-12-8-6-11(7-9-12)14(16)10(2)3/h6-10,13H,5H2,1-4H3.
What are the key properties of methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate?
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate has a molecular weight of 280.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 82164885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).