2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol

C12H16O5S — CID 99975160

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol
SMILESCCOc1ccc(O[C@H]2CCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C12H16O5S/c1-2-16-9-3-4-12(11(13)7-9)17-10-5-6-18(14,15)8-10/h3-4,7,10,13H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyKXAVIPSDGAULLO-JTQLQIEISA-N
MW272.32 g/mol
LogP1.36
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol

2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol (PubChem CID 99975160) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol
PubChem CID99975160
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol
SMILESCCOc1ccc(O[C@H]2CCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C12H16O5S/c1-2-16-9-3-4-12(11(13)7-9)17-10-5-6-18(14,15)8-10/h3-4,7,10,13H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyKXAVIPSDGAULLO-JTQLQIEISA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
(1,1-dioxothiolan-3-yl)-(5-ethoxy-1H-indol-3-yl)methanone
CID 80649078
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
CID 61057800
(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911303
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol (CID 99975160) is 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol is CCOc1ccc(O[C@H]2CCS(=O)(=O)C2)c(O)c1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol?
The InChIKey is KXAVIPSDGAULLO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-16-9-3-4-12(11(13)7-9)17-10-5-6-18(14,15)8-10/h3-4,7,10,13H,2,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol?
2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol has a molecular weight of 272.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol is sourced from PubChem (CID 99975160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).