5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one

C12H19NO3S — CID 90728886

IUPAC5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
SMILESCCCSc1cc(O)n(CCCC(C)=O)c1O
InChIInChI=1S/C12H19NO3S/c1-3-7-17-10-8-11(15)13(12(10)16)6-4-5-9(2)14/h8,15-16H,3-7H2,1-2H3
InChIKeyPOUOMTLRWMJVOT-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.77
Rot. Bonds7

About 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one

5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one (PubChem CID 90728886) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one.

Molecular Properties

Compound Name5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
PubChem CID90728886
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
SMILESCCCSc1cc(O)n(CCCC(C)=O)c1O
InChIInChI=1S/C12H19NO3S/c1-3-7-17-10-8-11(15)13(12(10)16)6-4-5-9(2)14/h8,15-16H,3-7H2,1-2H3
InChIKeyPOUOMTLRWMJVOT-UHFFFAOYSA-N
XLogP2.77
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one?
The IUPAC name of 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one (CID 90728886) is 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one.
What is the SMILES notation for 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one?
The canonical SMILES for 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one is CCCSc1cc(O)n(CCCC(C)=O)c1O.
What is the InChIKey of 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one?
The InChIKey is POUOMTLRWMJVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-7-17-10-8-11(15)13(12(10)16)6-4-5-9(2)14/h8,15-16H,3-7H2,1-2H3.
What are the key properties of 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one?
5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one has a molecular weight of 257.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one is sourced from PubChem (CID 90728886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).