1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole

C12H16N2O2S — CID 649341

IUPAC1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole
SMILESO=S(=O)(CCn1cccc1)CCn1cccc1
InChIInChI=1S/C12H16N2O2S/c15-17(16,11-9-13-5-1-2-6-13)12-10-14-7-3-4-8-14/h1-8H,9-12H2
InChIKeyROIGGGZDNSDSJL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.40
Rot. Bonds6

About 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole

1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole (PubChem CID 649341) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole.

Molecular Properties

Compound Name1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole
PubChem CID649341
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole
SMILESO=S(=O)(CCn1cccc1)CCn1cccc1
InChIInChI=1S/C12H16N2O2S/c15-17(16,11-9-13-5-1-2-6-13)12-10-14-7-3-4-8-14/h1-8H,9-12H2
InChIKeyROIGGGZDNSDSJL-UHFFFAOYSA-N
XLogP1.40
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole?
The IUPAC name of 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole (CID 649341) is 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole.
What is the SMILES notation for 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole?
The canonical SMILES for 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole is O=S(=O)(CCn1cccc1)CCn1cccc1.
What is the InChIKey of 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole?
The InChIKey is ROIGGGZDNSDSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-17(16,11-9-13-5-1-2-6-13)12-10-14-7-3-4-8-14/h1-8H,9-12H2.
What are the key properties of 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole?
1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole has a molecular weight of 252.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-pyrrol-1-ylethylsulfonyl)ethyl]pyrrole is sourced from PubChem (CID 649341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).