2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid

C11H16O8S — CID 56631714

IUPAC2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid
SMILESO=C(O)CC(CCCSC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O8S/c12-8(13)4-6(10(16)17)2-1-3-20-7(11(18)19)5-9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyKQGZFYCYGHTYNZ-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.60
Rot. Bonds11

About 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid

2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid (PubChem CID 56631714) has the molecular formula C11H16O8S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid
PubChem CID56631714
Molecular FormulaC11H16O8S
Molecular Weight308.31 g/mol
Exact Mass308.06
IUPAC Name2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid
SMILESO=C(O)CC(CCCSC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O8S/c12-8(13)4-6(10(16)17)2-1-3-20-7(11(18)19)5-9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyKQGZFYCYGHTYNZ-UHFFFAOYSA-N
XLogP0.60
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(acetylsulfanylmethyl)hexanoic acid
CID 12084281
5-Acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
CID 15408637
2-(Acetylsulfanylmethyl)hexanoic acid
CID 17855242
2-(1-Ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid
CID 18723748
2,3-Bis[2-[2-(2-carboxyethylsulfanyl)ethylsulfanyl]ethyl]butanedioic acid
CID 20185054
Thiolane-2,3,4,5-tetracarboxylic acid
CID 21446310
2-(Ethylsulfanylmethyl)hexanoic acid
CID 23377235
5-(4-Carboxyhexan-3-ylsulfanyl)heptanoic acid
CID 53874040
2-(2-Acetylsulfanylethyl)hexanoic acid
CID 54295389
5-Acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid
CID 57249438
2-Acetylsulfanyl-4-methylhexanoic acid
CID 87743029
2-(3,4,5-Trimethylhexylsulfanyl)butanedioic acid
CID 88587336

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid?
The IUPAC name of 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid (CID 56631714) is 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid.
What is the SMILES notation for 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid?
The canonical SMILES for 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid is O=C(O)CC(CCCSC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid?
The InChIKey is KQGZFYCYGHTYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8S/c12-8(13)4-6(10(16)17)2-1-3-20-7(11(18)19)5-9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid?
2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid has a molecular weight of 308.31 g/mol, XLogP of 0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dicarboxyethylsulfanyl)propyl]butanedioic acid is sourced from PubChem (CID 56631714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).