1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol

C14H20O5S — CID 105131622

IUPAC1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCOc1cccc(OC)c1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20O5S/c1-18-12-4-3-5-13(19-2)14(12)11(15)8-10-6-7-20(16,17)9-10/h3-5,10-11,15H,6-9H2,1-2H3
InChIKeySWOUCNWCOJJWIM-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.56
Rot. Bonds5

About 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol

1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 105131622) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID105131622
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCOc1cccc(OC)c1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20O5S/c1-18-12-4-3-5-13(19-2)14(12)11(15)8-10-6-7-20(16,17)9-10/h3-5,10-11,15H,6-9H2,1-2H3
InChIKeySWOUCNWCOJJWIM-UHFFFAOYSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 105094959
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 103524551
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
CID 105107411
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
CID 105131014
1-(2,6-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103170312
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol (CID 105131622) is 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol is COc1cccc(OC)c1C(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is SWOUCNWCOJJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-18-12-4-3-5-13(19-2)14(12)11(15)8-10-6-7-20(16,17)9-10/h3-5,10-11,15H,6-9H2,1-2H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol?
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 300.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 105131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).