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

1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
1-[4-hydroxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
CID 43788700
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
CID 43788355
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
CID 106495061
1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 43788374
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777644
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572

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).