(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate

C11H15NO5S — CID 123552933

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate
SMILESCCCCC(=O)SCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO5S/c1-2-3-4-11(16)18-7-10(15)17-12-8(13)5-6-9(12)14/h5-6,13-14H,2-4,7H2,1H3
InChIKeyHKINENCBWNTHRS-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.30
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate

(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate (PubChem CID 123552933) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate
PubChem CID123552933
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate
SMILESCCCCC(=O)SCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO5S/c1-2-3-4-11(16)18-7-10(15)17-12-8(13)5-6-9(12)14/h5-6,13-14H,2-4,7H2,1H3
InChIKeyHKINENCBWNTHRS-UHFFFAOYSA-N
XLogP1.30
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
CID 91473077
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 2-phosphanyloxyacetate
CID 54352633

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate (CID 123552933) is (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate is CCCCC(=O)SCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate?
The InChIKey is HKINENCBWNTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-2-3-4-11(16)18-7-10(15)17-12-8(13)5-6-9(12)14/h5-6,13-14H,2-4,7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate?
(2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate has a molecular weight of 273.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-pentanoylsulfanylacetate is sourced from PubChem (CID 123552933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).