2-(methoxycarbonyldisulfanyl)propanoic acid

C5H8O4S2 — CID 130468897

IUPAC2-(methoxycarbonyldisulfanyl)propanoic acid
SMILESCOC(=O)SSC(C)C(=O)O
InChIInChI=1S/C5H8O4S2/c1-3(4(6)7)10-11-5(8)9-2/h3H,1-2H3,(H,6,7)
InChIKeyGDKZPVNSXDKTHL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.61
Rot. Bonds3

About 2-(methoxycarbonyldisulfanyl)propanoic acid

2-(methoxycarbonyldisulfanyl)propanoic acid (PubChem CID 130468897) has the molecular formula C5H8O4S2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(methoxycarbonyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonyldisulfanyl)propanoic acid
PubChem CID130468897
Molecular FormulaC5H8O4S2
Molecular Weight196.25 g/mol
Exact Mass195.99
IUPAC Name2-(methoxycarbonyldisulfanyl)propanoic acid
SMILESCOC(=O)SSC(C)C(=O)O
InChIInChI=1S/C5H8O4S2/c1-3(4(6)7)10-11-5(8)9-2/h3H,1-2H3,(H,6,7)
InChIKeyGDKZPVNSXDKTHL-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(1-carboxyethyldisulfanyl)propanoic acid
CID 173332153
2-(trisulfanyl)propanoic acid
CID 140986532
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
(2S)-2-hydroxypropanoic acid;methyl hydrogen carbonate
CID 158096678
methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate
CID 22215743
2-methylpropanoic acid;ruthenium
CID 88674751
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
methyl 2-methylpropylsulfanylformate
CID 178163148
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonyldisulfanyl)propanoic acid?
The IUPAC name of 2-(methoxycarbonyldisulfanyl)propanoic acid (CID 130468897) is 2-(methoxycarbonyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-(methoxycarbonyldisulfanyl)propanoic acid?
The canonical SMILES for 2-(methoxycarbonyldisulfanyl)propanoic acid is COC(=O)SSC(C)C(=O)O.
What is the InChIKey of 2-(methoxycarbonyldisulfanyl)propanoic acid?
The InChIKey is GDKZPVNSXDKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S2/c1-3(4(6)7)10-11-5(8)9-2/h3H,1-2H3,(H,6,7).
What are the key properties of 2-(methoxycarbonyldisulfanyl)propanoic acid?
2-(methoxycarbonyldisulfanyl)propanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonyldisulfanyl)propanoic acid is sourced from PubChem (CID 130468897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).