1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone

C15H22O4S — CID 70530852

IUPAC1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
SMILESCCCCSCC(O)COc1cccc(O)c1C(C)=O
InChIInChI=1S/C15H22O4S/c1-3-4-8-20-10-12(17)9-19-14-7-5-6-13(18)15(14)11(2)16/h5-7,12,17-18H,3-4,8-10H2,1-2H3
InChIKeyBXXKGVJOZSHPNU-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.87
Rot. Bonds9

About 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone

1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone (PubChem CID 70530852) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
PubChem CID70530852
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
SMILESCCCCSCC(O)COc1cccc(O)c1C(C)=O
InChIInChI=1S/C15H22O4S/c1-3-4-8-20-10-12(17)9-19-14-7-5-6-13(18)15(14)11(2)16/h5-7,12,17-18H,3-4,8-10H2,1-2H3
InChIKeyBXXKGVJOZSHPNU-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
CID 21162601
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
CID 3086909
1-[2-hydroxy-6-(3-methylpentoxy)phenyl]ethanone
CID 163755781
1-butylsulfanyl-3-methoxypropan-2-ol
CID 13430383
2-(2-hydroxybutoxy)phenol
CID 58593134
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
4-[3-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]anilino]oxy-4-oxobut-2-enoic acid
CID 173424373
1-[2-(ethylaminooxy)-6-hydroxyphenyl]ethanone
CID 163959299
1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
CID 63659562
(2,3-dihydroxyphenyl) octanoate
CID 174963851
3-hydroxy-4-(2-hydroxyphenoxy)butanoic acid
CID 105465740
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone?
The IUPAC name of 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone (CID 70530852) is 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone is CCCCSCC(O)COc1cccc(O)c1C(C)=O.
What is the InChIKey of 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone?
The InChIKey is BXXKGVJOZSHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-4-8-20-10-12(17)9-19-14-7-5-6-13(18)15(14)11(2)16/h5-7,12,17-18H,3-4,8-10H2,1-2H3.
What are the key properties of 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone?
1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone has a molecular weight of 298.40 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone is sourced from PubChem (CID 70530852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).