(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine

C9H17NO2S — CID 170937703

IUPAC(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC/C(=C\S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)10-5-4-9(6-10)7-13(3,11)12/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyDTULHKQJTCWNFM-VQHVLOKHSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds2

About (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine

(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine (PubChem CID 170937703) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine
PubChem CID170937703
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC/C(=C\S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)10-5-4-9(6-10)7-13(3,11)12/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyDTULHKQJTCWNFM-VQHVLOKHSA-N
XLogP1.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine?
The IUPAC name of (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine (CID 170937703) is (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine?
The canonical SMILES for (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine is CC(C)N1CC/C(=C\S(C)(=O)=O)C1.
What is the InChIKey of (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine?
The InChIKey is DTULHKQJTCWNFM-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)10-5-4-9(6-10)7-13(3,11)12/h7-8H,4-6H2,1-3H3/b9-7+.
What are the key properties of (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine?
(3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine has a molecular weight of 203.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(methylsulfonylmethylidene)-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 170937703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).