2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid

C7H10O4S3 — CID 59294185

IUPAC2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)SCCC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4S3/c1-4(6(10)11)14-7(12)13-3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyIKWGMGMZWODWEO-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.69
Rot. Bonds5

About 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid

2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid (PubChem CID 59294185) has the molecular formula C7H10O4S3 and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
PubChem CID59294185
Molecular FormulaC7H10O4S3
Molecular Weight254.35 g/mol
Exact Mass253.97
IUPAC Name2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)SCCC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4S3/c1-4(6(10)11)14-7(12)13-3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyIKWGMGMZWODWEO-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
3-(aminocarbamothioylsulfanyl)propanoic acid
CID 12885383
4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid
CID 102226454
ethane-1,1-diol;hexanedioic acid
CID 160553867
3-butan-2-ylsulfanylpropanoic acid
CID 560596
3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
CID 161199822
CID 161199822
2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
CID 22460521
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
2-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471334

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid (CID 59294185) is 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid is CC(SC(=S)SCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid?
The InChIKey is IKWGMGMZWODWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S3/c1-4(6(10)11)14-7(12)13-3-2-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid?
2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 59294185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).