2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid

C12H22O6S — CID 103410969

IUPAC2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
SMILESCOCCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O6S/c1-17-6-7-18-5-2-3-11(12(13)14)10-4-8-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeySGWQTHFZZAFMKP-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.57
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid

2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid (PubChem CID 103410969) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
PubChem CID103410969
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
SMILESCOCCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O6S/c1-17-6-7-18-5-2-3-11(12(13)14)10-4-8-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeySGWQTHFZZAFMKP-UHFFFAOYSA-N
XLogP0.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.57
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

2-(1,1-Dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491507
4-Butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
CID 54955975
2-(1,1-Dioxothiolan-3-yl)-4-ethoxybutanoic acid
CID 61129508
2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
2-(1,1-Dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
CID 61484436
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-4-(2-methoxyethoxy)butanoic acid
CID 64189797
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
3-(3-Methoxypropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991839
2-(1,1-Dioxothiolan-3-yl)-4-hydroxy-5-methoxypentanoic acid
CID 79418100
2-(1,1-Dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid
CID 79418678
2-(1,1-Dioxothiolan-3-yl)-5-hydroxypentanoic acid
CID 79418755

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid (CID 103410969) is 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid is COCCOCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid?
The InChIKey is SGWQTHFZZAFMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-17-6-7-18-5-2-3-11(12(13)14)10-4-8-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid is sourced from PubChem (CID 103410969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).