2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid

C10H18O6S — CID 22161994

IUPAC2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid
SMILESCCCCOCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O6S/c1-2-3-4-16-5-6-17-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyRUASBAFHMQCFMM-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.78
Rot. Bonds10

About 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid

2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid (PubChem CID 22161994) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid
PubChem CID22161994
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid
SMILESCCCCOCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H18O6S/c1-2-3-4-16-5-6-17-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyRUASBAFHMQCFMM-UHFFFAOYSA-N
XLogP0.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid (CID 22161994) is 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid is CCCCOCCSC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The InChIKey is RUASBAFHMQCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-2-3-4-16-5-6-17-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid?
2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid has a molecular weight of 266.31 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfanyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 22161994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).