3-methyl-1-sulfanylpyrrolidine

C5H11NS — CID 88583357

IUPAC3-methyl-1-sulfanylpyrrolidine
SMILESCC1CCN(S)C1
InChIInChI=1S/C5H11NS/c1-5-2-3-6(7)4-5/h5,7H,2-4H2,1H3
InChIKeyPASKKLCSYHZESA-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.17
Rot. Bonds

About 3-methyl-1-sulfanylpyrrolidine

3-methyl-1-sulfanylpyrrolidine (PubChem CID 88583357) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-methyl-1-sulfanylpyrrolidine.

Molecular Properties

Compound Name3-methyl-1-sulfanylpyrrolidine
PubChem CID88583357
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-methyl-1-sulfanylpyrrolidine
SMILESCC1CCN(S)C1
InChIInChI=1S/C5H11NS/c1-5-2-3-6(7)4-5/h5,7H,2-4H2,1H3
InChIKeyPASKKLCSYHZESA-UHFFFAOYSA-N
XLogP1.17
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-sulfanylpyrrolidine?
The IUPAC name of 3-methyl-1-sulfanylpyrrolidine (CID 88583357) is 3-methyl-1-sulfanylpyrrolidine.
What is the SMILES notation for 3-methyl-1-sulfanylpyrrolidine?
The canonical SMILES for 3-methyl-1-sulfanylpyrrolidine is CC1CCN(S)C1.
What is the InChIKey of 3-methyl-1-sulfanylpyrrolidine?
The InChIKey is PASKKLCSYHZESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-5-2-3-6(7)4-5/h5,7H,2-4H2,1H3.
What are the key properties of 3-methyl-1-sulfanylpyrrolidine?
3-methyl-1-sulfanylpyrrolidine has a molecular weight of 117.22 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-sulfanylpyrrolidine is sourced from PubChem (CID 88583357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).