1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol

C15H19NO2S — CID 54149688

IUPAC1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol
SMILESCCCC(SCn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C15H19NO2S/c1-2-6-13(12-7-4-3-5-8-12)19-11-16-14(17)9-10-15(16)18/h3-5,7-10,13,17-18H,2,6,11H2,1H3
InChIKeyOGWKNGGHIDPVIS-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.13
Rot. Bonds6

About 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol

1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol (PubChem CID 54149688) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol
PubChem CID54149688
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol
SMILESCCCC(SCn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C15H19NO2S/c1-2-6-13(12-7-4-3-5-8-12)19-11-16-14(17)9-10-15(16)18/h3-5,7-10,13,17-18H,2,6,11H2,1H3
InChIKeyOGWKNGGHIDPVIS-UHFFFAOYSA-N
XLogP4.13
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol?
The IUPAC name of 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol (CID 54149688) is 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol is CCCC(SCn1c(O)ccc1O)c1ccccc1.
What is the InChIKey of 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol?
The InChIKey is OGWKNGGHIDPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-2-6-13(12-7-4-3-5-8-12)19-11-16-14(17)9-10-15(16)18/h3-5,7-10,13,17-18H,2,6,11H2,1H3.
What are the key properties of 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol?
1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol has a molecular weight of 277.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbutylsulfanylmethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54149688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).