2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol

C9H15NS — CID 130291572

IUPAC2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol
SMILESC=C1CC(S)C(=C)N1C(C)C
InChIInChI=1S/C9H15NS/c1-6(2)10-7(3)5-9(11)8(10)4/h6,9,11H,3-5H2,1-2H3
InChIKeyZCNWKRDXUFWKKP-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.43
Rot. Bonds1

About 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol

2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol (PubChem CID 130291572) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol.

Molecular Properties

Compound Name2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol
PubChem CID130291572
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol
SMILESC=C1CC(S)C(=C)N1C(C)C
InChIInChI=1S/C9H15NS/c1-6(2)10-7(3)5-9(11)8(10)4/h6,9,11H,3-5H2,1-2H3
InChIKeyZCNWKRDXUFWKKP-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.43
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 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol?
The IUPAC name of 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol (CID 130291572) is 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol.
What is the SMILES notation for 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol?
The canonical SMILES for 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol is C=C1CC(S)C(=C)N1C(C)C.
What is the InChIKey of 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol?
The InChIKey is ZCNWKRDXUFWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-6(2)10-7(3)5-9(11)8(10)4/h6,9,11H,3-5H2,1-2H3.
What are the key properties of 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol?
2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidene-1-propan-2-ylpyrrolidine-3-thiol is sourced from PubChem (CID 130291572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).