3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol

C13H18O5S — CID 104658539

IUPAC3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol
SMILESCOCCOc1ccccc1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C13H18O5S/c1-17-7-8-18-12-5-3-2-4-11(12)13(14)6-9-19(15,16)10-13/h2-5,14H,6-10H2,1H3
InChIKeyBVFKVTUNWZYAMG-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.72
Rot. Bonds5

About 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol

3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol (PubChem CID 104658539) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol
PubChem CID104658539
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol
SMILESCOCCOc1ccccc1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C13H18O5S/c1-17-7-8-18-12-5-3-2-4-11(12)13(14)6-9-19(15,16)10-13/h2-5,14H,6-10H2,1H3
InChIKeyBVFKVTUNWZYAMG-UHFFFAOYSA-N
XLogP0.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxyethoxy)phenyl]pyrrolidin-3-ol
CID 113438129
1-[2-(2-methoxyethoxy)phenyl]-3-methylcyclohexan-1-ol
CID 104658449
3-[2-(2-methoxyethoxy)phenyl]-5-methylthiolan-3-ol
CID 113438152
4-ethyl-1-[2-(2-methoxyethoxy)phenyl]cycloheptan-1-ol
CID 104658769
2-methoxy-1-[2-(2-methoxyethoxy)phenyl]cyclohexan-1-ol
CID 106873761
3-[2-(2-methoxyethoxy)phenyl]-2-methylthiolan-3-ol
CID 114080240
1-(2-ethoxyphenyl)cycloheptan-1-ol
CID 55120332
3-(2-methoxyanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166159
1-[2-(2-methoxyethoxy)phenyl]-3,3-dimethylcyclohexan-1-amine
CID 104659061
1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 104659085
2-(1-aminocyclohexyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 116579069
3-(2,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63162720

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol (CID 104658539) is 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol is COCCOc1ccccc1C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol?
The InChIKey is BVFKVTUNWZYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-17-7-8-18-12-5-3-2-4-11(12)13(14)6-9-19(15,16)10-13/h2-5,14H,6-10H2,1H3.
What are the key properties of 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol?
3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol has a molecular weight of 286.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)phenyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 104658539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).