3-(pyrrolidin-1-ylmethyl)thiomorpholine

C9H18N2S — CID 15730147

IUPAC3-(pyrrolidin-1-ylmethyl)thiomorpholine
SMILESC1CCN(CC2CSCCN2)C1
InChIInChI=1S/C9H18N2S/c1-2-5-11(4-1)7-9-8-12-6-3-10-9/h9-10H,1-8H2
InChIKeyKGGYRSFDOTUMNB-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.79
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)thiomorpholine

3-(pyrrolidin-1-ylmethyl)thiomorpholine (PubChem CID 15730147) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)thiomorpholine.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)thiomorpholine
PubChem CID15730147
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-(pyrrolidin-1-ylmethyl)thiomorpholine
SMILESC1CCN(CC2CSCCN2)C1
InChIInChI=1S/C9H18N2S/c1-2-5-11(4-1)7-9-8-12-6-3-10-9/h9-10H,1-8H2
InChIKeyKGGYRSFDOTUMNB-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 3-(pyrrolidin-1-ylmethyl)thiomorpholine?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)thiomorpholine (CID 15730147) is 3-(pyrrolidin-1-ylmethyl)thiomorpholine.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)thiomorpholine?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)thiomorpholine is C1CCN(CC2CSCCN2)C1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)thiomorpholine?
The InChIKey is KGGYRSFDOTUMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-2-5-11(4-1)7-9-8-12-6-3-10-9/h9-10H,1-8H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)thiomorpholine?
3-(pyrrolidin-1-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 3-(pyrrolidin-1-ylmethyl)thiomorpholine is sourced from PubChem (CID 15730147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).