1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione

C9H13NS — CID 134963874

IUPAC1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione
SMILESC=C(C)/C=C/N1CCCC1=S
InChIInChI=1S/C9H13NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5,7H,1,3-4,6H2,2H3/b7-5+
InChIKeySVSLOYFYNXGTJK-FNORWQNLSA-N
MW167.28 g/mol
LogP2.50
Rot. Bonds2

About 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione

1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione (PubChem CID 134963874) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione
PubChem CID134963874
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione
SMILESC=C(C)/C=C/N1CCCC1=S
InChIInChI=1S/C9H13NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5,7H,1,3-4,6H2,2H3/b7-5+
InChIKeySVSLOYFYNXGTJK-FNORWQNLSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione?
The IUPAC name of 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione (CID 134963874) is 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione.
What is the SMILES notation for 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione?
The canonical SMILES for 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione is C=C(C)/C=C/N1CCCC1=S.
What is the InChIKey of 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione?
The InChIKey is SVSLOYFYNXGTJK-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13NS/c1-8(2)5-7-10-6-3-4-9(10)11/h5,7H,1,3-4,6H2,2H3/b7-5+.
What are the key properties of 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione?
1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-3-methylbuta-1,3-dienyl]pyrrolidine-2-thione is sourced from PubChem (CID 134963874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).