(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione

C12H19NS — CID 12624379

IUPAC(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
SMILESC=CCC/C(C)=C/C(=S)N1CCCC1
InChIInChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+
InChIKeyXWCZNDHFVGPOEY-ZHACJKMWSA-N
MW209.36 g/mol
LogP3.32
Rot. Bonds4

About (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione

(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione (PubChem CID 12624379) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione.

Molecular Properties

Compound Name(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
PubChem CID12624379
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
SMILESC=CCC/C(C)=C/C(=S)N1CCCC1
InChIInChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+
InChIKeyXWCZNDHFVGPOEY-ZHACJKMWSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The IUPAC name of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione (CID 12624379) is (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione.
What is the SMILES notation for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The canonical SMILES for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione is C=CCC/C(C)=C/C(=S)N1CCCC1.
What is the InChIKey of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The InChIKey is XWCZNDHFVGPOEY-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+.
What are the key properties of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione has a molecular weight of 209.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione is sourced from PubChem (CID 12624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).