3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine

C9H19NS — CID 138507212

IUPAC3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine
SMILESCSCC1(C(C)C)CCNC1
InChIInChI=1S/C9H19NS/c1-8(2)9(7-11-3)4-5-10-6-9/h8,10H,4-7H2,1-3H3
InChIKeyZINLBBFFZWWPLG-UHFFFAOYSA-N
MW173.32 g/mol
LogP1.99
Rot. Bonds3

About 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine

3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine (PubChem CID 138507212) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine
PubChem CID138507212
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine
SMILESCSCC1(C(C)C)CCNC1
InChIInChI=1S/C9H19NS/c1-8(2)9(7-11-3)4-5-10-6-9/h8,10H,4-7H2,1-3H3
InChIKeyZINLBBFFZWWPLG-UHFFFAOYSA-N
XLogP1.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine?
The IUPAC name of 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine (CID 138507212) is 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine?
The canonical SMILES for 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine is CSCC1(C(C)C)CCNC1.
What is the InChIKey of 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine?
The InChIKey is ZINLBBFFZWWPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(2)9(7-11-3)4-5-10-6-9/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine?
3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine has a molecular weight of 173.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 138507212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).