2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate

C20H32O4S — CID 57172607

IUPAC2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
SMILESCC(C)(C)c1cc(CSCCC(=O)OCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32O4S/c1-19(2,3)15-11-14(12-16(18(15)23)20(4,5)6)13-25-10-7-17(22)24-9-8-21/h11-12,21,23H,7-10,13H2,1-6H3
InChIKeyAHVLEIJGXPQLKK-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.15
Rot. Bonds7

About 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate

2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate (PubChem CID 57172607) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
PubChem CID57172607
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
SMILESCC(C)(C)c1cc(CSCCC(=O)OCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32O4S/c1-19(2,3)15-11-14(12-16(18(15)23)20(4,5)6)13-25-10-7-17(22)24-9-8-21/h11-12,21,23H,7-10,13H2,1-6H3
InChIKeyAHVLEIJGXPQLKK-UHFFFAOYSA-N
XLogP4.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
CID 14573012
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88797167
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
CID 169276219
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate (CID 57172607) is 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate is CC(C)(C)c1cc(CSCCC(=O)OCCO)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate?
The InChIKey is AHVLEIJGXPQLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-19(2,3)15-11-14(12-16(18(15)23)20(4,5)6)13-25-10-7-17(22)24-9-8-21/h11-12,21,23H,7-10,13H2,1-6H3.
What are the key properties of 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate?
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate has a molecular weight of 368.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 57172607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).