3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole

C8H15NO2S — CID 174196016

IUPAC3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1CC=C(S(C)(=O)=O)C1
InChIInChI=1S/C8H15NO2S/c1-7(2)9-5-4-8(6-9)12(3,10)11/h4,7H,5-6H2,1-3H3
InChIKeyWEGNVSCFUSERFX-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.64
Rot. Bonds2

About 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole

3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole (PubChem CID 174196016) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole
PubChem CID174196016
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)N1CC=C(S(C)(=O)=O)C1
InChIInChI=1S/C8H15NO2S/c1-7(2)9-5-4-8(6-9)12(3,10)11/h4,7H,5-6H2,1-3H3
InChIKeyWEGNVSCFUSERFX-UHFFFAOYSA-N
XLogP0.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole (CID 174196016) is 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole is CC(C)N1CC=C(S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is WEGNVSCFUSERFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(2)9-5-4-8(6-9)12(3,10)11/h4,7H,5-6H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole?
3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 189.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 174196016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).