(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate

C28H48O2S2 — CID 174701215

IUPAC(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(S)cc1C(C)(C)C
InChIInChI=1S/C28H48O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-32-20-18-27(29)30-25-21-23(2)26(31)22-24(25)28(3,4)5/h21-22,31H,6-20H2,1-5H3
InChIKeyVDCWWBSPZFOKQI-UHFFFAOYSA-N
MW480.82 g/mol
LogP9.31
Rot. Bonds17

About (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate

(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate (PubChem CID 174701215) has the molecular formula C28H48O2S2 and a molecular weight of 480.82 g/mol. Its IUPAC name is (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate.

Molecular Properties

Compound Name(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
PubChem CID174701215
Molecular FormulaC28H48O2S2
Molecular Weight480.82 g/mol
Exact Mass480.31
IUPAC Name(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(S)cc1C(C)(C)C
InChIInChI=1S/C28H48O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-32-20-18-27(29)30-25-21-23(2)26(31)22-24(25)28(3,4)5/h21-22,31H,6-20H2,1-5H3
InChIKeyVDCWWBSPZFOKQI-UHFFFAOYSA-N
XLogP9.31
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
CID 118042625
[4-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 129059063
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196
[4-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2,6-dimethylphenyl] 3-dodecylsulfanylpropanoate
CID 118042629
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate?
The IUPAC name of (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate (CID 174701215) is (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate.
What is the SMILES notation for (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate?
The canonical SMILES for (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate is CCCCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(S)cc1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate?
The InChIKey is VDCWWBSPZFOKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-32-20-18-27(29)30-25-21-23(2)26(31)22-24(25)28(3,4)5/h21-22,31H,6-20H2,1-5H3.
What are the key properties of (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate?
(2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate has a molecular weight of 480.82 g/mol, XLogP of 9.31, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5-methyl-4-sulfanylphenyl) 3-tetradecylsulfanylpropanoate is sourced from PubChem (CID 174701215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).