2-(acetylsulfanylmethyl)pentanedioic acid

C8H12O5S — CID 57201524

IUPAC2-(acetylsulfanylmethyl)pentanedioic acid
SMILESCC(=O)SCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-4-6(8(12)13)2-3-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyHSZDNFMMPPFZJE-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.83
Rot. Bonds6

About 2-(acetylsulfanylmethyl)pentanedioic acid

2-(acetylsulfanylmethyl)pentanedioic acid (PubChem CID 57201524) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)pentanedioic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)pentanedioic acid
PubChem CID57201524
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-(acetylsulfanylmethyl)pentanedioic acid
SMILESCC(=O)SCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-5(9)14-4-6(8(12)13)2-3-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyHSZDNFMMPPFZJE-UHFFFAOYSA-N
XLogP0.83
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
CID 22460521
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)pentanedioic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)pentanedioic acid (CID 57201524) is 2-(acetylsulfanylmethyl)pentanedioic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)pentanedioic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)pentanedioic acid is CC(=O)SCC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)pentanedioic acid?
The InChIKey is HSZDNFMMPPFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)14-4-6(8(12)13)2-3-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(acetylsulfanylmethyl)pentanedioic acid?
2-(acetylsulfanylmethyl)pentanedioic acid has a molecular weight of 220.25 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)pentanedioic acid is sourced from PubChem (CID 57201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).