2-hydroxy-2-(2-methylsulfanylethyl)butanedioate

C7H10O5S-2 — CID 25203353

IUPAC2-hydroxy-2-(2-methylsulfanylethyl)butanedioate
SMILESCSCCC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyFZNWJRXTACKOPU-UHFFFAOYSA-L
MW206.22 g/mol
LogP-2.64
Rot. Bonds6

About 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate

2-hydroxy-2-(2-methylsulfanylethyl)butanedioate (PubChem CID 25203353) has the molecular formula C7H10O5S-2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylsulfanylethyl)butanedioate
PubChem CID25203353
Molecular FormulaC7H10O5S-2
Molecular Weight206.22 g/mol
Exact Mass206.03
IUPAC Name2-hydroxy-2-(2-methylsulfanylethyl)butanedioate
SMILESCSCCC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2
InChIKeyFZNWJRXTACKOPU-UHFFFAOYSA-L
XLogP-2.64
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate?
The IUPAC name of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate (CID 25203353) is 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate.
What is the SMILES notation for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate?
The canonical SMILES for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate is CSCCC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate?
The InChIKey is FZNWJRXTACKOPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate?
2-hydroxy-2-(2-methylsulfanylethyl)butanedioate has a molecular weight of 206.22 g/mol, XLogP of -2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylsulfanylethyl)butanedioate is sourced from PubChem (CID 25203353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).