methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate

C16H20O6S2 — CID 10248711

IUPACmethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSC(SCC(=O)OC)C(C=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20O6S2/c1-20-12-6-4-11(5-7-12)13(8-17)16(23-9-14(18)21-2)24-10-15(19)22-3/h4-8,13,16H,9-10H2,1-3H3
InChIKeyVWZQIPJIFGGOIB-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.12
Rot. Bonds10

About methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate

methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate (PubChem CID 10248711) has the molecular formula C16H20O6S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate
PubChem CID10248711
Molecular FormulaC16H20O6S2
Molecular Weight372.46 g/mol
Exact Mass372.07
IUPAC Namemethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSC(SCC(=O)OC)C(C=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20O6S2/c1-20-12-6-4-11(5-7-12)13(8-17)16(23-9-14(18)21-2)24-10-15(19)22-3/h4-8,13,16H,9-10H2,1-3H3
InChIKeyVWZQIPJIFGGOIB-UHFFFAOYSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
CID 132581171
(4-methoxyphenyl) 2-benzhydrylsulfanylacetate
CID 18286545
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
CID 57119226
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
(2R,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563621
(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetaldehyde
CID 135349106
(2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl)propanal
CID 124563622
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate (CID 10248711) is methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate is COC(=O)CSC(SCC(=O)OC)C(C=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate?
The InChIKey is VWZQIPJIFGGOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S2/c1-20-12-6-4-11(5-7-12)13(8-17)16(23-9-14(18)21-2)24-10-15(19)22-3/h4-8,13,16H,9-10H2,1-3H3.
What are the key properties of methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate?
methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate has a molecular weight of 372.46 g/mol, XLogP of 2.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 10248711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).