3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid

C8H11NO4S2 — CID 57057447

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
SMILESO=C(O)CC(C(S)S)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4S2/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,8,10-11,14-15H,3H2,(H,12,13)
InChIKeyGLVNCOOICVJBBE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.10
Rot. Bonds4

About 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid

3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid (PubChem CID 57057447) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
PubChem CID57057447
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid
SMILESO=C(O)CC(C(S)S)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4S2/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,8,10-11,14-15H,3H2,(H,12,13)
InChIKeyGLVNCOOICVJBBE-UHFFFAOYSA-N
XLogP1.10
TPSA82.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-2-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53725262
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
3,3-Bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid
CID 57003836
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid (CID 57057447) is 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid is O=C(O)CC(C(S)S)n1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid?
The InChIKey is GLVNCOOICVJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c10-5-1-2-6(11)9(5)4(8(14)15)3-7(12)13/h1-2,4,8,10-11,14-15H,3H2,(H,12,13).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid?
3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-4,4-bis(sulfanyl)butanoic acid is sourced from PubChem (CID 57057447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).