2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid

C12H16O5S — CID 21276986

IUPAC2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid
SMILESCCOC(=O)CSC1=C(CC(=O)O)C(=O)CCC1
InChIInChI=1S/C12H16O5S/c1-2-17-12(16)7-18-10-5-3-4-9(13)8(10)6-11(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyPLXUSCNMUURSCJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid

2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid (PubChem CID 21276986) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid
PubChem CID21276986
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid
SMILESCCOC(=O)CSC1=C(CC(=O)O)C(=O)CCC1
InChIInChI=1S/C12H16O5S/c1-2-17-12(16)7-18-10-5-3-4-9(13)8(10)6-11(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyPLXUSCNMUURSCJ-UHFFFAOYSA-N
XLogP1.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid (CID 21276986) is 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid is CCOC(=O)CSC1=C(CC(=O)O)C(=O)CCC1.
What is the InChIKey of 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid?
The InChIKey is PLXUSCNMUURSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-17-12(16)7-18-10-5-3-4-9(13)8(10)6-11(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid?
2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid has a molecular weight of 272.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid is sourced from PubChem (CID 21276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).