3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

C9H11NO5S — CID 57158537

IUPAC3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESCC(=O)SC(CC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-5(11)16-8(4-9(14)15)10-6(12)2-3-7(10)13/h2-3,8,12-13H,4H2,1H3,(H,14,15)
InChIKeyDBCZSBUZBYMXDH-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.15
Rot. Bonds4

About 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (PubChem CID 57158537) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
PubChem CID57158537
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESCC(=O)SC(CC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c1-5(11)16-8(4-9(14)15)10-6(12)2-3-7(10)13/h2-3,8,12-13H,4H2,1H3,(H,14,15)
InChIKeyDBCZSBUZBYMXDH-UHFFFAOYSA-N
XLogP1.15
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The IUPAC name of 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (CID 57158537) is 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is CC(=O)SC(CC(=O)O)n1c(O)ccc1O.
What is the InChIKey of 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The InChIKey is DBCZSBUZBYMXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-5(11)16-8(4-9(14)15)10-6(12)2-3-7(10)13/h2-3,8,12-13H,4H2,1H3,(H,14,15).
What are the key properties of 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is sourced from PubChem (CID 57158537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).