1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol

C19H35NO2S — CID 54188707

IUPAC1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol
SMILESCCCCCCCCCC(CC)SCCCn1c(O)ccc1O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h13-14,17,21-22H,3-12,15-16H2,1-2H3
InChIKeyPGYXVEGJKVFRIC-UHFFFAOYSA-N
MW341.56 g/mol
LogP5.94
Rot. Bonds14

About 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol

1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol (PubChem CID 54188707) has the molecular formula C19H35NO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol
PubChem CID54188707
Molecular FormulaC19H35NO2S
Molecular Weight341.56 g/mol
Exact Mass341.24
IUPAC Name1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol
SMILESCCCCCCCCCC(CC)SCCCn1c(O)ccc1O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h13-14,17,21-22H,3-12,15-16H2,1-2H3
InChIKeyPGYXVEGJKVFRIC-UHFFFAOYSA-N
XLogP5.94
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol?
The IUPAC name of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol (CID 54188707) is 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol is CCCCCCCCCC(CC)SCCCn1c(O)ccc1O.
What is the InChIKey of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol?
The InChIKey is PGYXVEGJKVFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-12-17(4-2)23-16-11-15-20-18(21)13-14-19(20)22/h13-14,17,21-22H,3-12,15-16H2,1-2H3.
What are the key properties of 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol?
1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol has a molecular weight of 341.56 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol is sourced from PubChem (CID 54188707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).