4-(pyrrolidin-2-ylmethyl)thiomorpholine

C9H18N2S — CID 20581138

IUPAC4-(pyrrolidin-2-ylmethyl)thiomorpholine
SMILESC1CNC(CN2CCSCC2)C1
InChIInChI=1S/C9H18N2S/c1-2-9(10-3-1)8-11-4-6-12-7-5-11/h9-10H,1-8H2
InChIKeySJDJIBHRMOPSOD-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.79
Rot. Bonds2

About 4-(pyrrolidin-2-ylmethyl)thiomorpholine

4-(pyrrolidin-2-ylmethyl)thiomorpholine (PubChem CID 20581138) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(pyrrolidin-2-ylmethyl)thiomorpholine.

Molecular Properties

Compound Name4-(pyrrolidin-2-ylmethyl)thiomorpholine
PubChem CID20581138
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name4-(pyrrolidin-2-ylmethyl)thiomorpholine
SMILESC1CNC(CN2CCSCC2)C1
InChIInChI=1S/C9H18N2S/c1-2-9(10-3-1)8-11-4-6-12-7-5-11/h9-10H,1-8H2
InChIKeySJDJIBHRMOPSOD-UHFFFAOYSA-N
XLogP0.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-2-ylmethyl)thiomorpholine?
The IUPAC name of 4-(pyrrolidin-2-ylmethyl)thiomorpholine (CID 20581138) is 4-(pyrrolidin-2-ylmethyl)thiomorpholine.
What is the SMILES notation for 4-(pyrrolidin-2-ylmethyl)thiomorpholine?
The canonical SMILES for 4-(pyrrolidin-2-ylmethyl)thiomorpholine is C1CNC(CN2CCSCC2)C1.
What is the InChIKey of 4-(pyrrolidin-2-ylmethyl)thiomorpholine?
The InChIKey is SJDJIBHRMOPSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-2-9(10-3-1)8-11-4-6-12-7-5-11/h9-10H,1-8H2.
What are the key properties of 4-(pyrrolidin-2-ylmethyl)thiomorpholine?
4-(pyrrolidin-2-ylmethyl)thiomorpholine has a molecular weight of 186.32 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-2-ylmethyl)thiomorpholine is sourced from PubChem (CID 20581138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).