3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid

C10H18O5S2 — CID 13163510

IUPAC3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCOCCSCCC(=O)O
InChIInChI=1S/C10H18O5S2/c11-9(12)1-5-16-7-3-15-4-8-17-6-2-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKeyHSPLOOYTAFCSTK-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.42
Rot. Bonds12

About 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid

3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid (PubChem CID 13163510) has the molecular formula C10H18O5S2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid
PubChem CID13163510
Molecular FormulaC10H18O5S2
Molecular Weight282.38 g/mol
Exact Mass282.06
IUPAC Name3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCOCCSCCC(=O)O
InChIInChI=1S/C10H18O5S2/c11-9(12)1-5-16-7-3-15-4-8-17-6-2-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKeyHSPLOOYTAFCSTK-UHFFFAOYSA-N
XLogP1.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-
CID 61965644
Methyl 3,3-bis(2-hydroxyethylsulfanyl)propanoate
CID 383764
Bis(2-mercaptoethyl) 3,3'-thiodipropionate
CID 105879
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
3-Thiapentanoic acid, 5-ethoxy-2,2-dimethyl-5-oxo-
CID 78969237
1,2-Di(carboethoxymethylthio) propane
CID 21723582
3-[2-(2-carboxyethylsulfanyl)propan-2-ylsulfanyl]propanoic Acid
CID 248457
2,4-Bis(acetylsulfanyl)butyl acetate
CID 474222
2,3-Bis(acetylsulfanyl)butyl acetate
CID 474226

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid (CID 13163510) is 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid is O=C(O)CCSCCOCCSCCC(=O)O.
What is the InChIKey of 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid?
The InChIKey is HSPLOOYTAFCSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S2/c11-9(12)1-5-16-7-3-15-4-8-17-6-2-10(13)14/h1-8H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid?
3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 13163510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).