(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate

C12H12N2O4S2 — CID 91090926

IUPAC(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCC(C(=O)OSSc1ccccn1)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O4S2/c1-8(14-10(15)5-6-11(14)16)12(17)18-20-19-9-4-2-3-7-13-9/h2-8,15-16H,1H3
InChIKeyJPXMFQFDBCXHAN-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.75
Rot. Bonds5

About (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate

(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate (PubChem CID 91090926) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
PubChem CID91090926
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCC(C(=O)OSSc1ccccn1)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O4S2/c1-8(14-10(15)5-6-11(14)16)12(17)18-20-19-9-4-2-3-7-13-9/h2-8,15-16H,1H3
InChIKeyJPXMFQFDBCXHAN-UHFFFAOYSA-N
XLogP2.75
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate
CID 170424233
2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
CID 90908564
(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate
CID 175566398
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
2-(pyridin-2-yldisulfanyl)propyl carbamate
CID 141443220
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
2-methyl-6-(pyridin-2-yldisulfanyl)benzamide
CID 154629641
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300

Frequently Asked Questions

What is the IUPAC name of (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate?
The IUPAC name of (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate (CID 91090926) is (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate.
What is the SMILES notation for (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate?
The canonical SMILES for (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate is CC(C(=O)OSSc1ccccn1)n1c(O)ccc1O.
What is the InChIKey of (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate?
The InChIKey is JPXMFQFDBCXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-8(14-10(15)5-6-11(14)16)12(17)18-20-19-9-4-2-3-7-13-9/h2-8,15-16H,1H3.
What are the key properties of (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate?
(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate has a molecular weight of 312.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate is sourced from PubChem (CID 91090926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).