1-propan-2-ylpyrrolidine-2-thione

C7H13NS — CID 22966757

IUPAC1-propan-2-ylpyrrolidine-2-thione
SMILESCC(C)N1CCCC1=S
InChIInChI=1S/C7H13NS/c1-6(2)8-5-3-4-7(8)9/h6H,3-5H2,1-2H3
InChIKeyDISQHWWKFHVFQC-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.82
Rot. Bonds1

About 1-propan-2-ylpyrrolidine-2-thione

1-propan-2-ylpyrrolidine-2-thione (PubChem CID 22966757) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 1-propan-2-ylpyrrolidine-2-thione.

Molecular Properties

Compound Name1-propan-2-ylpyrrolidine-2-thione
PubChem CID22966757
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name1-propan-2-ylpyrrolidine-2-thione
SMILESCC(C)N1CCCC1=S
InChIInChI=1S/C7H13NS/c1-6(2)8-5-3-4-7(8)9/h6H,3-5H2,1-2H3
InChIKeyDISQHWWKFHVFQC-UHFFFAOYSA-N
XLogP1.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyrrolidine-2-thione?
The IUPAC name of 1-propan-2-ylpyrrolidine-2-thione (CID 22966757) is 1-propan-2-ylpyrrolidine-2-thione.
What is the SMILES notation for 1-propan-2-ylpyrrolidine-2-thione?
The canonical SMILES for 1-propan-2-ylpyrrolidine-2-thione is CC(C)N1CCCC1=S.
What is the InChIKey of 1-propan-2-ylpyrrolidine-2-thione?
The InChIKey is DISQHWWKFHVFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)8-5-3-4-7(8)9/h6H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-ylpyrrolidine-2-thione?
1-propan-2-ylpyrrolidine-2-thione has a molecular weight of 143.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrrolidine-2-thione is sourced from PubChem (CID 22966757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).