4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol

C12H15BrO5S — CID 112620953

IUPAC4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
SMILESCc1cc(Br)cc(CO)c1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H15BrO5S/c1-7-2-9(13)3-8(4-14)12(7)18-11-6-19(16,17)5-10(11)15/h2-3,10-11,14-15H,4-6H2,1H3
InChIKeyIMEVWBLJTBHSOP-UHFFFAOYSA-N
MW351.22 g/mol
LogP0.79
Rot. Bonds3

About 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol

4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 112620953) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
PubChem CID112620953
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Name4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
SMILESCc1cc(Br)cc(CO)c1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C12H15BrO5S/c1-7-2-9(13)3-8(4-14)12(7)18-11-6-19(16,17)5-10(11)15/h2-3,10-11,14-15H,4-6H2,1H3
InChIKeyIMEVWBLJTBHSOP-UHFFFAOYSA-N
XLogP0.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-3-methyl-2-(4-methylcyclohexyl)oxyphenyl]methanol
CID 112621149
4-[2-(hydroxymethyl)-6-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 60884886
(5-bromo-2-methoxy-3-methylphenyl)methanol
CID 58993702
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
4-[4-fluoro-2-(hydroxymethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107698615
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60878976
1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
CID 60879356
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol (CID 112620953) is 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol is Cc1cc(Br)cc(CO)c1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is IMEVWBLJTBHSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c1-7-2-9(13)3-8(4-14)12(7)18-11-6-19(16,17)5-10(11)15/h2-3,10-11,14-15H,4-6H2,1H3.
What are the key properties of 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol?
4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 351.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 112620953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).