2-(2-ethylsulfanylethyl)propanedioic acid

C7H12O4S — CID 87754532

IUPAC2-(2-ethylsulfanylethyl)propanedioic acid
SMILESCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-2-12-4-3-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyAIWWSVRBVVOLEP-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.92
Rot. Bonds6

About 2-(2-ethylsulfanylethyl)propanedioic acid

2-(2-ethylsulfanylethyl)propanedioic acid (PubChem CID 87754532) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)propanedioic acid
PubChem CID87754532
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-(2-ethylsulfanylethyl)propanedioic acid
SMILESCCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-2-12-4-3-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyAIWWSVRBVVOLEP-UHFFFAOYSA-N
XLogP0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
CID 92532678
2-cyanato-4-ethylsulfanylbutanoic acid
CID 146514055
4-chloro-6-ethylsulfanylhexanoic acid
CID 103440251
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)propanedioic acid?
The IUPAC name of 2-(2-ethylsulfanylethyl)propanedioic acid (CID 87754532) is 2-(2-ethylsulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)propanedioic acid?
The canonical SMILES for 2-(2-ethylsulfanylethyl)propanedioic acid is CCSCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylethyl)propanedioic acid?
The InChIKey is AIWWSVRBVVOLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-2-12-4-3-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-ethylsulfanylethyl)propanedioic acid?
2-(2-ethylsulfanylethyl)propanedioic acid has a molecular weight of 192.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)propanedioic acid is sourced from PubChem (CID 87754532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).