4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol

C12H16O4S — CID 60878976

IUPAC4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
SMILESCc1cc(C)cc(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H16O4S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h3-5,11-13H,6-7H2,1-2H3
InChIKeyUBZRKLCCBBIUNK-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.84
Rot. Bonds2

About 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol

4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol (PubChem CID 60878976) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
PubChem CID60878976
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
SMILESCc1cc(C)cc(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H16O4S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h3-5,11-13H,6-7H2,1-2H3
InChIKeyUBZRKLCCBBIUNK-UHFFFAOYSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831
4-(2-methylphenoxy)-1,1-dioxothiolan-3-ol
CID 60879724
4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60882599
4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 115495876
1,1-dioxo-4-(2,3,4,5,6-pentafluorophenoxy)thiolan-3-ol
CID 60879356
4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
CID 107716005
5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-2,3-dihydroinden-1-one
CID 107684093
6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-1-benzofuran-3-one
CID 55182420
4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 63062037
4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
CID 112620953
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol
CID 63095858

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol (CID 60878976) is 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol is Cc1cc(C)cc(OC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol?
The InChIKey is UBZRKLCCBBIUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-3-9(2)5-10(4-8)16-12-7-17(14,15)6-11(12)13/h3-5,11-13H,6-7H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol?
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol has a molecular weight of 256.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60878976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).