2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid

C10H14O5S — CID 175327355

IUPAC2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
SMILESC=C(C)C(=O)SCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O5S/c1-6(2)10(15)16-4-3-7(9(13)14)5-8(11)12/h7H,1,3-5H2,2H3,(H,11,12)(H,13,14)
InChIKeyYZGLPBKMGQAPBI-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.39
Rot. Bonds7

About 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid

2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid (PubChem CID 175327355) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
PubChem CID175327355
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
SMILESC=C(C)C(=O)SCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O5S/c1-6(2)10(15)16-4-3-7(9(13)14)5-8(11)12/h7H,1,3-5H2,2H3,(H,11,12)(H,13,14)
InChIKeyYZGLPBKMGQAPBI-UHFFFAOYSA-N
XLogP1.39
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
(2S)-2-propylbutanedioic acid
CID 12648185
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-[2-(3,4-dicarboxybutyldiazenyl)ethyl]butanedioic acid
CID 141273463
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
2-(2-methoxyethyl)butanedioic acid
CID 13255587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid (CID 175327355) is 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid is C=C(C)C(=O)SCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid?
The InChIKey is YZGLPBKMGQAPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-6(2)10(15)16-4-3-7(9(13)14)5-8(11)12/h7H,1,3-5H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid?
2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid has a molecular weight of 246.28 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid is sourced from PubChem (CID 175327355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).