2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol

C19H32OS — CID 12006674

IUPAC2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
SMILESCCSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32OS/c1-8-21-11-9-10-14-12-15(18(2,3)4)17(20)16(13-14)19(5,6)7/h12-13,20H,8-11H2,1-7H3
InChIKeyVQDOIBYIHBWRMU-UHFFFAOYSA-N
MW308.53 g/mol
LogP5.67
Rot. Bonds5

About 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol

2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol (PubChem CID 12006674) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
PubChem CID12006674
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
SMILESCCSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32OS/c1-8-21-11-9-10-14-12-15(18(2,3)4)17(20)16(13-14)19(5,6)7/h12-13,20H,8-11H2,1-7H3
InChIKeyVQDOIBYIHBWRMU-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2,6-ditert-butylphenol
CID 158079570
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 5017036
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
CID 155191739
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-pyridin-4-ylacetamide
CID 4143225
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol (CID 12006674) is 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol is CCSCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol?
The InChIKey is VQDOIBYIHBWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32OS/c1-8-21-11-9-10-14-12-15(18(2,3)4)17(20)16(13-14)19(5,6)7/h12-13,20H,8-11H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol?
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol has a molecular weight of 308.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol is sourced from PubChem (CID 12006674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).