bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate

C21H24O8S2 — CID 54504553

IUPACbis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
SMILESCOc1cc(SCCOC(=O)CC(=O)OCCSc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O8S2/c1-26-18-11-14(3-5-16(18)22)30-9-7-28-20(24)13-21(25)29-8-10-31-15-4-6-17(23)19(12-15)27-2/h3-6,11-12,22-23H,7-10,13H2,1-2H3
InChIKeyYETVZYIFMALKGY-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.48
Rot. Bonds12

About bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate

bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate (PubChem CID 54504553) has the molecular formula C21H24O8S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate.

Molecular Properties

Compound Namebis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
PubChem CID54504553
Molecular FormulaC21H24O8S2
Molecular Weight468.55 g/mol
Exact Mass468.09
IUPAC Namebis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
SMILESCOc1cc(SCCOC(=O)CC(=O)OCCSc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O8S2/c1-26-18-11-14(3-5-16(18)22)30-9-7-28-20(24)13-21(25)29-8-10-31-15-4-6-17(23)19(12-15)27-2/h3-6,11-12,22-23H,7-10,13H2,1-2H3
InChIKeyYETVZYIFMALKGY-UHFFFAOYSA-N
XLogP3.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methylsulfanylphenol
CID 11423824
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
2-(4-amino-3-methoxyphenyl)sulfanylethanol
CID 63676763
(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one
CID 10777326
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylethyl 2-(3-cyclohexyl-4-hydroxyphenyl)sulfanylacetate
CID 54252586
N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate
CID 54091421
2-(butan-2-ylamino)-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 54908186
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate?
The IUPAC name of bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate (CID 54504553) is bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate.
What is the SMILES notation for bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate?
The canonical SMILES for bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate is COc1cc(SCCOC(=O)CC(=O)OCCSc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate?
The InChIKey is YETVZYIFMALKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8S2/c1-26-18-11-14(3-5-16(18)22)30-9-7-28-20(24)13-21(25)29-8-10-31-15-4-6-17(23)19(12-15)27-2/h3-6,11-12,22-23H,7-10,13H2,1-2H3.
What are the key properties of bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate?
bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate has a molecular weight of 468.55 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate is sourced from PubChem (CID 54504553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).