methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate

C14H18O3S — CID 43414117

IUPACmethyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
SMILESCCCc1ccc(C(=O)CSCC(=O)OC)cc1
InChIInChI=1S/C14H18O3S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIOHBJSWNQFWEEC-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate

methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate (PubChem CID 43414117) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
PubChem CID43414117
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
SMILESCCCc1ccc(C(=O)CSCC(=O)OC)cc1
InChIInChI=1S/C14H18O3S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIOHBJSWNQFWEEC-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 64615648
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-propylphenyl)ethanone
CID 107771489
5-methoxy-1-(4-propylphenyl)pentane-1,3-dione
CID 43321437
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate (CID 43414117) is methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate is CCCc1ccc(C(=O)CSCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate?
The InChIKey is IOHBJSWNQFWEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-4-11-5-7-12(8-6-11)13(15)9-18-10-14(16)17-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate?
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate has a molecular weight of 266.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 43414117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).