1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one

C14H20O2S — CID 126709678

IUPAC1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O2S/c1-9-6-11(17-8-10(2)15)7-12(13(9)16)14(3,4)5/h6-7,16H,8H2,1-5H3
InChIKeyXWILVFYEWVJKNO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.68
Rot. Bonds3

About 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one

1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one (PubChem CID 126709678) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one
PubChem CID126709678
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O2S/c1-9-6-11(17-8-10(2)15)7-12(13(9)16)14(3,4)5/h6-7,16H,8H2,1-5H3
InChIKeyXWILVFYEWVJKNO-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Probucol
CID 4912
4,4'-Thiobis(2-tert-butyl-6-methylphenol)
CID 7306
2,2'-Thiobis(4-methyl-6-tert-butylphenol)
CID 66661
2,6-Di-tert-butyl-4-mercaptophenol
CID 70370
4-(4-Hydroxy-3-isopropylphenylthio)-2-isopropylphenol
CID 448797
2-Tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol
CID 630255
SC-45662
CID 5487420
Mdl 29311
CID 131127
DH 990
CID 40826
2-Methyl-4-(methylsulfanyl)phenol
CID 138054
2-Hydroxy-3-methyl-5-(methylthio)-benzyl alcohol
CID 291785
2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid
CID 9799427

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one (CID 126709678) is 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one is CC(=O)CSc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one?
The InChIKey is XWILVFYEWVJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-6-11(17-8-10(2)15)7-12(13(9)16)14(3,4)5/h6-7,16H,8H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one?
1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one has a molecular weight of 252.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 126709678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).