2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine

C12H23NOS — CID 142151804

IUPAC2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine
SMILESCSC1CNC(COC2CCCCC2)C1
InChIInChI=1S/C12H23NOS/c1-15-12-7-10(13-8-12)9-14-11-5-3-2-4-6-11/h10-13H,2-9H2,1H3
InChIKeyTWBXPVVHECVODJ-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.43
Rot. Bonds4

About 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine

2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine (PubChem CID 142151804) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine.

Molecular Properties

Compound Name2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine
PubChem CID142151804
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine
SMILESCSC1CNC(COC2CCCCC2)C1
InChIInChI=1S/C12H23NOS/c1-15-12-7-10(13-8-12)9-14-11-5-3-2-4-6-11/h10-13H,2-9H2,1H3
InChIKeyTWBXPVVHECVODJ-UHFFFAOYSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine?
The IUPAC name of 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine (CID 142151804) is 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine.
What is the SMILES notation for 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine?
The canonical SMILES for 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine is CSC1CNC(COC2CCCCC2)C1.
What is the InChIKey of 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine?
The InChIKey is TWBXPVVHECVODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-15-12-7-10(13-8-12)9-14-11-5-3-2-4-6-11/h10-13H,2-9H2,1H3.
What are the key properties of 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine?
2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine has a molecular weight of 229.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidine is sourced from PubChem (CID 142151804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).