(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate

C16H17NO4S — CID 57035006

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate
SMILESC=Cc1ccc(CSCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)11-22-10-9-16(20)21-17-14(18)7-8-15(17)19/h2-8,18-19H,1,9-11H2
InChIKeyUSYPZQJECTYAQT-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.82
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate (PubChem CID 57035006) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate
PubChem CID57035006
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate
SMILESC=Cc1ccc(CSCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)11-22-10-9-16(20)21-17-14(18)7-8-15(17)19/h2-8,18-19H,1,9-11H2
InChIKeyUSYPZQJECTYAQT-UHFFFAOYSA-N
XLogP2.82
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate (CID 57035006) is (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate is C=Cc1ccc(CSCCC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate?
The InChIKey is USYPZQJECTYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)11-22-10-9-16(20)21-17-14(18)7-8-15(17)19/h2-8,18-19H,1,9-11H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate has a molecular weight of 319.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 57035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).