2-(2-methylsulfanylethyl)-3-oxobutanedioate

C7H8O5S-2 — CID 123131525

IUPAC2-(2-methylsulfanylethyl)-3-oxobutanedioate
SMILESCSCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2
InChIKeyFPILONYMVKSPJW-UHFFFAOYSA-L
MW204.20 g/mol
LogP-2.58
Rot. Bonds6

About 2-(2-methylsulfanylethyl)-3-oxobutanedioate

2-(2-methylsulfanylethyl)-3-oxobutanedioate (PubChem CID 123131525) has the molecular formula C7H8O5S-2 and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-3-oxobutanedioate
PubChem CID123131525
Molecular FormulaC7H8O5S-2
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name2-(2-methylsulfanylethyl)-3-oxobutanedioate
SMILESCSCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2
InChIKeyFPILONYMVKSPJW-UHFFFAOYSA-L
XLogP-2.58
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-3-oxobutanedioate?
The IUPAC name of 2-(2-methylsulfanylethyl)-3-oxobutanedioate (CID 123131525) is 2-(2-methylsulfanylethyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-3-oxobutanedioate?
The canonical SMILES for 2-(2-methylsulfanylethyl)-3-oxobutanedioate is CSCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(2-methylsulfanylethyl)-3-oxobutanedioate?
The InChIKey is FPILONYMVKSPJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2.
What are the key properties of 2-(2-methylsulfanylethyl)-3-oxobutanedioate?
2-(2-methylsulfanylethyl)-3-oxobutanedioate has a molecular weight of 204.20 g/mol, XLogP of -2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-3-oxobutanedioate is sourced from PubChem (CID 123131525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).