2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate

C25H44O3S — CID 174634273

IUPAC2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCC(S)C(=O)OC
InChIInChI=1S/C14H22O.C11H22O2S/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4-5-6-7-8-9-10(14)11(12)13-2/h7-9,15H,1-6H3;10,14H,3-9H2,1-2H3
InChIKeyZYAHBGSCSPFHRE-UHFFFAOYSA-N
MW424.69 g/mol
LogP7.20
Rot. Bonds8

About 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate

2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate (PubChem CID 174634273) has the molecular formula C25H44O3S and a molecular weight of 424.69 g/mol. Its IUPAC name is 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate.

Molecular Properties

Compound Name2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
PubChem CID174634273
Molecular FormulaC25H44O3S
Molecular Weight424.69 g/mol
Exact Mass424.30
IUPAC Name2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCC(S)C(=O)OC
InChIInChI=1S/C14H22O.C11H22O2S/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4-5-6-7-8-9-10(14)11(12)13-2/h7-9,15H,1-6H3;10,14H,3-9H2,1-2H3
InChIKeyZYAHBGSCSPFHRE-UHFFFAOYSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-sulfanylundecanoate
CID 90343263
2-tert-butyl-6-[1-(3-tert-butyl-2-hydroxyphenyl)hexyl]phenol
CID 15123945
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
octyl 2-sulfanyldecanoate;stannane
CID 173438957
2-tert-butyl-6-pentadecylphenol
CID 151192860
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
methyl 2-undecyltridecanoate
CID 176610383
ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117383969
2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate?
The IUPAC name of 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate (CID 174634273) is 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate.
What is the SMILES notation for 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate?
The canonical SMILES for 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate is CC(C)(C)c1cccc(C(C)(C)C)c1O.CCCCCCCCC(S)C(=O)OC.
What is the InChIKey of 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate?
The InChIKey is ZYAHBGSCSPFHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C11H22O2S/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4-5-6-7-8-9-10(14)11(12)13-2/h7-9,15H,1-6H3;10,14H,3-9H2,1-2H3.
What are the key properties of 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate?
2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate has a molecular weight of 424.69 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate is sourced from PubChem (CID 174634273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).