methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate

C20H32O3S — CID 88815788

IUPACmethyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
SMILESCOC(=O)CSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O3S/c1-19(2,3)15-11-14(9-8-10-24-13-17(21)23-7)12-16(18(15)22)20(4,5)6/h11-12,22H,8-10,13H2,1-7H3
InChIKeyISDTVFBNRFZSRE-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.83
Rot. Bonds6

About methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate

methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate (PubChem CID 88815788) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
PubChem CID88815788
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Namemethyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
SMILESCOC(=O)CSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O3S/c1-19(2,3)15-11-14(9-8-10-24-13-17(21)23-7)12-16(18(15)22)20(4,5)6/h11-12,22H,8-10,13H2,1-7H3
InChIKeyISDTVFBNRFZSRE-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide
CID 4143225
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 5017036
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
CID 14573012
N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 5061519
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate (CID 88815788) is methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate is COC(=O)CSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate?
The InChIKey is ISDTVFBNRFZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-19(2,3)15-11-14(9-8-10-24-13-17(21)23-7)12-16(18(15)22)20(4,5)6/h11-12,22H,8-10,13H2,1-7H3.
What are the key properties of methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate?
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate has a molecular weight of 352.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate is sourced from PubChem (CID 88815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).