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

C14H17NO2S — CID 54429765

IUPAC1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol
SMILESCCC(SCn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-2-12(11-6-4-3-5-7-11)18-10-15-13(16)8-9-14(15)17/h3-9,12,16-17H,2,10H2,1H3
InChIKeyWGQLTTNJSWXWKB-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.74
Rot. Bonds5

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

1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol (PubChem CID 54429765) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol
PubChem CID54429765
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol
SMILESCCC(SCn1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C14H17NO2S/c1-2-12(11-6-4-3-5-7-11)18-10-15-13(16)8-9-14(15)17/h3-9,12,16-17H,2,10H2,1H3
InChIKeyWGQLTTNJSWXWKB-UHFFFAOYSA-N
XLogP3.74
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[(1R)-1-phenylpropyl]sulfanylacetamide
CID 97223884
[(1R)-1-methylsulfanylpropyl]benzene
CID 89360897
(1-ethylsulfanyl-3-methylbut-3-enyl)benzene
CID 142058363
2-pentylsulfanyl-2-phenylethanol
CID 102415484
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
1-phenylpropan-1-ol;hydrate
CID 156782934
azane;pentan-3-ylbenzene
CID 19774895
N-[(3S)-1-[2-[(1R)-1-phenylpropyl]sulfanylacetyl]piperidin-3-yl]acetamide
CID 97096418
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
oxalic acid;1-phenylpropylbenzene
CID 67824543
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol?
The IUPAC name of 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol (CID 54429765) is 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol is CCC(SCn1c(O)ccc1O)c1ccccc1.
What is the InChIKey of 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol?
The InChIKey is WGQLTTNJSWXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-12(11-6-4-3-5-7-11)18-10-15-13(16)8-9-14(15)17/h3-9,12,16-17H,2,10H2,1H3.
What are the key properties of 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol?
1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol has a molecular weight of 263.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpropylsulfanylmethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54429765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).