methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate

C21H36O2S — CID 159740767

IUPACmethane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate
SMILESC.Cc1c(C(C)(C)C)cc(CCC(=O)OCCS)cc1C(C)(C)C
InChIInChI=1S/C20H32O2S.CH4/c1-14-16(19(2,3)4)12-15(13-17(14)20(5,6)7)8-9-18(21)22-10-11-23;/h12-13,23H,8-11H2,1-7H3;1H4
InChIKeyNCKRTMHDGAAQNR-UHFFFAOYSA-N
MW352.58 g/mol
LogP5.63
Rot. Bonds5

About methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate

methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate (PubChem CID 159740767) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate
PubChem CID159740767
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Namemethane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate
SMILESC.Cc1c(C(C)(C)C)cc(CCC(=O)OCCS)cc1C(C)(C)C
InChIInChI=1S/C20H32O2S.CH4/c1-14-16(19(2,3)4)12-15(13-17(14)20(5,6)7)8-9-18(21)22-10-11-23;/h12-13,23H,8-11H2,1-7H3;1H4
InChIKeyNCKRTMHDGAAQNR-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
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
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
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
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl-trimethylazanium bromide
CID 139775534

Frequently Asked Questions

What is the IUPAC name of methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate?
The IUPAC name of methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate (CID 159740767) is methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate.
What is the SMILES notation for methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate?
The canonical SMILES for methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate is C.Cc1c(C(C)(C)C)cc(CCC(=O)OCCS)cc1C(C)(C)C.
What is the InChIKey of methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate?
The InChIKey is NCKRTMHDGAAQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S.CH4/c1-14-16(19(2,3)4)12-15(13-17(14)20(5,6)7)8-9-18(21)22-10-11-23;/h12-13,23H,8-11H2,1-7H3;1H4.
What are the key properties of methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate?
methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate has a molecular weight of 352.58 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate is sourced from PubChem (CID 159740767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).