3-(ethylsulfanylmethyl)-4-methoxypyrrolidine

C8H17NOS — CID 54456590

IUPAC3-(ethylsulfanylmethyl)-4-methoxypyrrolidine
SMILESCCSCC1CNCC1OC
InChIInChI=1S/C8H17NOS/c1-3-11-6-7-4-9-5-8(7)10-2/h7-9H,3-6H2,1-2H3
InChIKeyBQDBQUBAYYKQOV-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.97
Rot. Bonds4

About 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine

3-(ethylsulfanylmethyl)-4-methoxypyrrolidine (PubChem CID 54456590) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-4-methoxypyrrolidine
PubChem CID54456590
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(ethylsulfanylmethyl)-4-methoxypyrrolidine
SMILESCCSCC1CNCC1OC
InChIInChI=1S/C8H17NOS/c1-3-11-6-7-4-9-5-8(7)10-2/h7-9H,3-6H2,1-2H3
InChIKeyBQDBQUBAYYKQOV-UHFFFAOYSA-N
XLogP0.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine?
The IUPAC name of 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine (CID 54456590) is 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine?
The canonical SMILES for 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine is CCSCC1CNCC1OC.
What is the InChIKey of 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine?
The InChIKey is BQDBQUBAYYKQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-11-6-7-4-9-5-8(7)10-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine?
3-(ethylsulfanylmethyl)-4-methoxypyrrolidine has a molecular weight of 175.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-4-methoxypyrrolidine is sourced from PubChem (CID 54456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).