(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid

C9H11NO4S — CID 57087705

IUPAC(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
SMILESCC(=O)C[C@@H](C(=O)S)n1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c1-5(11)4-6(9(14)15)10-7(12)2-3-8(10)13/h2-3,6,12-13H,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyQVYTZKDNNDUKEY-LURJTMIESA-N
MW229.26 g/mol
LogP0.88
Rot. Bonds4

About (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid

(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid (PubChem CID 57087705) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
PubChem CID57087705
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid
SMILESCC(=O)C[C@@H](C(=O)S)n1c(O)ccc1O
InChIInChI=1S/C9H11NO4S/c1-5(11)4-6(9(14)15)10-7(12)2-3-8(10)13/h2-3,6,12-13H,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyQVYTZKDNNDUKEY-LURJTMIESA-N
XLogP0.88
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
1-(2,5-Dihydroxypyrrol-1-yl)-3-methylhexane-2,5-dione
CID 53780640
2-(2,5-Dihydroxypyrrol-1-yl)hexanedial
CID 53782754
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)propanethioate
CID 53785056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid (CID 57087705) is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid is CC(=O)C[C@@H](C(=O)S)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
The InChIKey is QVYTZKDNNDUKEY-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5(11)4-6(9(14)15)10-7(12)2-3-8(10)13/h2-3,6,12-13H,4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid?
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid has a molecular weight of 229.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-oxopentanethioic S-acid is sourced from PubChem (CID 57087705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).