1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone

C14H20O2S — CID 107752707

IUPAC1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
SMILESCCC(C)CSCc1cc(C(C)=O)ccc1O
InChIInChI=1S/C14H20O2S/c1-4-10(2)8-17-9-13-7-12(11(3)15)5-6-14(13)16/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyLRKXTYGMZOCUHC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone

1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone (PubChem CID 107752707) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
PubChem CID107752707
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
SMILESCCC(C)CSCc1cc(C(C)=O)ccc1O
InChIInChI=1S/C14H20O2S/c1-4-10(2)8-17-9-13-7-12(11(3)15)5-6-14(13)16/h5-7,10,16H,4,8-9H2,1-3H3
InChIKeyLRKXTYGMZOCUHC-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Hydroxyacetophenone
CID 7469
4'-Hydroxypropiophenone
CID 6271
2-Hydroxy-5-methylacetophenone
CID 15068
4'-Hydroxy-3'-methylacetophenone
CID 70135
Prifelone
CID 71751
1-(4-Hydroxyphenyl)-1-nonanone
CID 167093
4-Valerylphenol
CID 75766
4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone
CID 442916
4-Hydroxy-3-methylbenzaldehyde
CID 139901
4-Hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid
CID 443852
4-Hydroxy-3-methylbenzoic acid
CID 68138
4-Octanoylphenol
CID 75767

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone (CID 107752707) is 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone is CCC(C)CSCc1cc(C(C)=O)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone?
The InChIKey is LRKXTYGMZOCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-10(2)8-17-9-13-7-12(11(3)15)5-6-14(13)16/h5-7,10,16H,4,8-9H2,1-3H3.
What are the key properties of 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone has a molecular weight of 252.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 107752707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).