2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid

C13H20O5S — CID 70622035

IUPAC2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid
SMILESCCC(C)OC(=O)C1CCCC(SCC(=O)O)C1=O
InChIInChI=1S/C13H20O5S/c1-3-8(2)18-13(17)9-5-4-6-10(12(9)16)19-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyWVULTDIUMREOJJ-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.88
Rot. Bonds6

About 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid

2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid (PubChem CID 70622035) has the molecular formula C13H20O5S and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid
PubChem CID70622035
Molecular FormulaC13H20O5S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid
SMILESCCC(C)OC(=O)C1CCCC(SCC(=O)O)C1=O
InChIInChI=1S/C13H20O5S/c1-3-8(2)18-13(17)9-5-4-6-10(12(9)16)19-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyWVULTDIUMREOJJ-UHFFFAOYSA-N
XLogP1.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid?
The IUPAC name of 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid (CID 70622035) is 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid is CCC(C)OC(=O)C1CCCC(SCC(=O)O)C1=O.
What is the InChIKey of 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid?
The InChIKey is WVULTDIUMREOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-3-8(2)18-13(17)9-5-4-6-10(12(9)16)19-7-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid?
2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid has a molecular weight of 288.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid is sourced from PubChem (CID 70622035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).