3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid

C7H12O4S2 — CID 18601

IUPAC3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCSCCC(=O)O
InChIInChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKeyKAHUZKHNNDOJNT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.36
Rot. Bonds8

About 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid

3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid (PubChem CID 18601) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid
PubChem CID18601
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCSCCC(=O)O
InChIInChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKeyKAHUZKHNNDOJNT-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid (CID 18601) is 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid is O=C(O)CCSCSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid?
The InChIKey is KAHUZKHNNDOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11).
What are the key properties of 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid?
3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 18601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).