2-(2-propylsulfanylethyl)propanedioic acid

C8H14O4S — CID 87754570

IUPAC2-(2-propylsulfanylethyl)propanedioic acid
SMILESCCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-2-4-13-5-3-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyQZSACUDIFRAESL-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.31
Rot. Bonds7

About 2-(2-propylsulfanylethyl)propanedioic acid

2-(2-propylsulfanylethyl)propanedioic acid (PubChem CID 87754570) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2-propylsulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-propylsulfanylethyl)propanedioic acid
PubChem CID87754570
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2-propylsulfanylethyl)propanedioic acid
SMILESCCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-2-4-13-5-3-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyQZSACUDIFRAESL-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.31
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-propylsulfanylethyl)propanedioic acid?
The IUPAC name of 2-(2-propylsulfanylethyl)propanedioic acid (CID 87754570) is 2-(2-propylsulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-(2-propylsulfanylethyl)propanedioic acid?
The canonical SMILES for 2-(2-propylsulfanylethyl)propanedioic acid is CCCSCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-propylsulfanylethyl)propanedioic acid?
The InChIKey is QZSACUDIFRAESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-4-13-5-3-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-propylsulfanylethyl)propanedioic acid?
2-(2-propylsulfanylethyl)propanedioic acid has a molecular weight of 206.26 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfanylethyl)propanedioic acid is sourced from PubChem (CID 87754570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).