2-(2-butylsulfanylethyl)propanedioic acid

C9H16O4S — CID 87754958

IUPAC2-(2-butylsulfanylethyl)propanedioic acid
SMILESCCCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H16O4S/c1-2-3-5-14-6-4-7(8(10)11)9(12)13/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyAHDOGIRMCGRUHV-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.70
Rot. Bonds8

About 2-(2-butylsulfanylethyl)propanedioic acid

2-(2-butylsulfanylethyl)propanedioic acid (PubChem CID 87754958) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(2-butylsulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-butylsulfanylethyl)propanedioic acid
PubChem CID87754958
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(2-butylsulfanylethyl)propanedioic acid
SMILESCCCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H16O4S/c1-2-3-5-14-6-4-7(8(10)11)9(12)13/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyAHDOGIRMCGRUHV-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylethyl)propanedioic acid?
The IUPAC name of 2-(2-butylsulfanylethyl)propanedioic acid (CID 87754958) is 2-(2-butylsulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-(2-butylsulfanylethyl)propanedioic acid?
The canonical SMILES for 2-(2-butylsulfanylethyl)propanedioic acid is CCCCSCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-butylsulfanylethyl)propanedioic acid?
The InChIKey is AHDOGIRMCGRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-3-5-14-6-4-7(8(10)11)9(12)13/h7H,2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-butylsulfanylethyl)propanedioic acid?
2-(2-butylsulfanylethyl)propanedioic acid has a molecular weight of 220.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylethyl)propanedioic acid is sourced from PubChem (CID 87754958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).