1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone

C18H28O2S — CID 21480176

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O2S/c1-8-21-11-15(19)12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3
InChIKeyUJADSSBUOXGILM-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.92
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone (PubChem CID 21480176) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
PubChem CID21480176
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O2S/c1-8-21-11-15(19)12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3
InChIKeyUJADSSBUOXGILM-UHFFFAOYSA-N
XLogP4.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 11200714
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone (CID 21480176) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone is CCSCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone?
The InChIKey is UJADSSBUOXGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-8-21-11-15(19)12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,20H,8,11H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone has a molecular weight of 308.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone is sourced from PubChem (CID 21480176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).