2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid

C9H16O5S — CID 61129123

IUPAC2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-14-4-2-8(9(10)11)7-3-5-15(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyOJZYXAVEPRVFEI-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.16
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid

2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid (PubChem CID 61129123) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid
PubChem CID61129123
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-14-4-2-8(9(10)11)7-3-5-15(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyOJZYXAVEPRVFEI-UHFFFAOYSA-N
XLogP0.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490510
2-(1,1-Dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
CID 79422442
3-(1,1-Dioxothiolan-3-yl)-3-fluorobutanoic acid
CID 105481717
4-(2-Fluoropropyl)-1,1-dioxothiolane-3-carboxylic acid
CID 115034362
3-(1,1-Dioxothiolan-3-yl)-4-fluoropentanoic acid
CID 115042525
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
2-(1,1-Dioxothiolan-2-yl)butanoic acid
CID 84067490
Diethyl 1,1-dioxothiolane-2,3-dicarboxylate
CID 123598978
3-(1-Carboxy-3-methylpentan-2-yl)sulfonyl-4-methylhexanoic acid
CID 139881048
(4S)-3-methylsulfonyl-4-propyloxolan-2-one
CID 146281489
(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
CID 157237896

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid (CID 61129123) is 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid is COCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid?
The InChIKey is OJZYXAVEPRVFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-14-4-2-8(9(10)11)7-3-5-15(12,13)6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid has a molecular weight of 236.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 61129123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).