2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid

C10H14O8S2 — CID 4282371

IUPAC2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)OCCOC(=O)CSCC(=O)O
InChIInChI=1S/C10H14O8S2/c11-7(12)3-19-5-9(15)17-1-2-18-10(16)6-20-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyWPNGSDYGABZCPU-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.29
Rot. Bonds11

About 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 4282371) has the molecular formula C10H14O8S2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid
PubChem CID4282371
Molecular FormulaC10H14O8S2
Molecular Weight326.35 g/mol
Exact Mass326.01
IUPAC Name2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)OCCOC(=O)CSCC(=O)O
InChIInChI=1S/C10H14O8S2/c11-7(12)3-19-5-9(15)17-1-2-18-10(16)6-20-4-8(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyWPNGSDYGABZCPU-UHFFFAOYSA-N
XLogP-0.29
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
2-(2-methylsulfanylacetyl)oxyethyl 2-methylsulfanylacetate
CID 20673875
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
2-hydroxyethyl 2-[[2-(2-hydroxyethoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetate
CID 87476466
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
2-[2-(ethoxyamino)-2-oxoethyl]sulfanylacetic acid
CID 104570033
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
CID 155771069
2-(2-methylprop-2-enylsulfanyl)acetic acid
CID 24710674
propyl 2-(2-methylpropylsulfanyl)acetate
CID 20664968
2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid (CID 4282371) is 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)OCCOC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WPNGSDYGABZCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8S2/c11-7(12)3-19-5-9(15)17-1-2-18-10(16)6-20-4-8(13)14/h1-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 326.35 g/mol, XLogP of -0.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(carboxymethylsulfanyl)acetyl]oxyethoxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 4282371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).