3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid

C8H14O4S2 — CID 54060780

IUPAC3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCCOC(=O)CCSSCCC(=O)O
InChIInChI=1S/C8H14O4S2/c1-2-12-8(11)4-6-14-13-5-3-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyLZNTXQYZUMESKC-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.80
Rot. Bonds8

About 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid

3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid (PubChem CID 54060780) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
PubChem CID54060780
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCCOC(=O)CCSSCCC(=O)O
InChIInChI=1S/C8H14O4S2/c1-2-12-8(11)4-6-14-13-5-3-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyLZNTXQYZUMESKC-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
23-ethoxy-23-oxotricosanoic acid
CID 67326593
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid (CID 54060780) is 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid is CCOC(=O)CCSSCCC(=O)O.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
The InChIKey is LZNTXQYZUMESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-2-12-8(11)4-6-14-13-5-3-7(9)10/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid?
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid has a molecular weight of 238.33 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid is sourced from PubChem (CID 54060780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).