3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol

C12H16O5S — CID 55159886

IUPAC3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(C2(O)CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H16O5S/c1-16-10-4-3-9(7-11(10)17-2)12(13)5-6-18(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyQITDSVYSVVWXIX-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.71
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol

3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol (PubChem CID 55159886) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol
PubChem CID55159886
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol
SMILESCOc1ccc(C2(O)CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H16O5S/c1-16-10-4-3-9(7-11(10)17-2)12(13)5-6-18(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyQITDSVYSVVWXIX-UHFFFAOYSA-N
XLogP0.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63163023
3-(3-chloro-4-methylphenyl)-1,1-dioxothiolan-3-ol
CID 107559494
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
CID 114633905
2-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 62788137
1-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 64756534
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
1-(3,4-dimethoxyphenyl)-3-ethylcyclopentan-1-ol
CID 64513841
8-(4-chloro-3-methoxyphenyl)spiro[4.5]decan-8-ol
CID 114819278
2-[3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]phenol
CID 139816614
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol (CID 55159886) is 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol is COc1ccc(C2(O)CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol?
The InChIKey is QITDSVYSVVWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-16-10-4-3-9(7-11(10)17-2)12(13)5-6-18(14,15)8-12/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol?
3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol has a molecular weight of 272.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 55159886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).