3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid

C12H22O5S — CID 55107111

IUPAC3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCC(C)CCOCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-10(2)3-6-17-7-4-12(11(13)14)5-8-18(15,16)9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyFUNWUFVVVPMMQU-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.33
Rot. Bonds7

About 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid

3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 55107111) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID55107111
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCC(C)CCOCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-10(2)3-6-17-7-4-12(11(13)14)5-8-18(15,16)9-12/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyFUNWUFVVVPMMQU-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid (CID 55107111) is 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid is CC(C)CCOCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is FUNWUFVVVPMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-10(2)3-6-17-7-4-12(11(13)14)5-8-18(15,16)9-12/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 55107111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).