1-(3-methylbut-2-enyl)pyrrolidine-2-thione

C9H15NS — CID 45118472

IUPAC1-(3-methylbut-2-enyl)pyrrolidine-2-thione
SMILESCC(C)=CCN1CCCC1=S
InChIInChI=1S/C9H15NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5H,3-4,6-7H2,1-2H3
InChIKeyMQBXCHOZSPLBGR-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.38
Rot. Bonds2

About 1-(3-methylbut-2-enyl)pyrrolidine-2-thione

1-(3-methylbut-2-enyl)pyrrolidine-2-thione (PubChem CID 45118472) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)pyrrolidine-2-thione.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)pyrrolidine-2-thione
PubChem CID45118472
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-(3-methylbut-2-enyl)pyrrolidine-2-thione
SMILESCC(C)=CCN1CCCC1=S
InChIInChI=1S/C9H15NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5H,3-4,6-7H2,1-2H3
InChIKeyMQBXCHOZSPLBGR-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)pyrrolidine-2-thione?
The IUPAC name of 1-(3-methylbut-2-enyl)pyrrolidine-2-thione (CID 45118472) is 1-(3-methylbut-2-enyl)pyrrolidine-2-thione.
What is the SMILES notation for 1-(3-methylbut-2-enyl)pyrrolidine-2-thione?
The canonical SMILES for 1-(3-methylbut-2-enyl)pyrrolidine-2-thione is CC(C)=CCN1CCCC1=S.
What is the InChIKey of 1-(3-methylbut-2-enyl)pyrrolidine-2-thione?
The InChIKey is MQBXCHOZSPLBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)pyrrolidine-2-thione?
1-(3-methylbut-2-enyl)pyrrolidine-2-thione has a molecular weight of 169.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)pyrrolidine-2-thione is sourced from PubChem (CID 45118472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).