3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine

C11H22N2O2S3 — CID 82760827

IUPAC3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1C1CNCC1SC
InChIInChI=1S/C11H22N2O2S3/c1-3-18(14,15)11-8-17-5-4-13(11)9-6-12-7-10(9)16-2/h9-12H,3-8H2,1-2H3
InChIKeyNXHMXYCOSRLVDC-UHFFFAOYSA-N
MW310.51 g/mol
LogP0.50
Rot. Bonds4

About 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine

3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine (PubChem CID 82760827) has the molecular formula C11H22N2O2S3 and a molecular weight of 310.51 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine.

Molecular Properties

Compound Name3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
PubChem CID82760827
Molecular FormulaC11H22N2O2S3
Molecular Weight310.51 g/mol
Exact Mass310.08
IUPAC Name3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1C1CNCC1SC
InChIInChI=1S/C11H22N2O2S3/c1-3-18(14,15)11-8-17-5-4-13(11)9-6-12-7-10(9)16-2/h9-12H,3-8H2,1-2H3
InChIKeyNXHMXYCOSRLVDC-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine?
The IUPAC name of 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine (CID 82760827) is 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine.
What is the SMILES notation for 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine?
The canonical SMILES for 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine is CCS(=O)(=O)C1CSCCN1C1CNCC1SC.
What is the InChIKey of 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine?
The InChIKey is NXHMXYCOSRLVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S3/c1-3-18(14,15)11-8-17-5-4-13(11)9-6-12-7-10(9)16-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine?
3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine has a molecular weight of 310.51 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine is sourced from PubChem (CID 82760827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).