(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione

C12H19NS — CID 177231079

IUPAC(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione
SMILESCC(=S)/C=C/C[C@@H]1CCCN1C1CC1
InChIInChI=1S/C12H19NS/c1-10(14)4-2-5-11-6-3-9-13(11)12-7-8-12/h2,4,11-12H,3,5-9H2,1H3/b4-2+/t11-/m1/s1
InChIKeyBZIMNJMOWWFEJY-JRBALWBOSA-N
MW209.36 g/mol
LogP2.95
Rot. Bonds4

About (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione

(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione (PubChem CID 177231079) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione.

Molecular Properties

Compound Name(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione
PubChem CID177231079
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione
SMILESCC(=S)/C=C/C[C@@H]1CCCN1C1CC1
InChIInChI=1S/C12H19NS/c1-10(14)4-2-5-11-6-3-9-13(11)12-7-8-12/h2,4,11-12H,3,5-9H2,1H3/b4-2+/t11-/m1/s1
InChIKeyBZIMNJMOWWFEJY-JRBALWBOSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', '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 (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione?
The IUPAC name of (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione (CID 177231079) is (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione.
What is the SMILES notation for (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione?
The canonical SMILES for (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione is CC(=S)/C=C/C[C@@H]1CCCN1C1CC1.
What is the InChIKey of (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione?
The InChIKey is BZIMNJMOWWFEJY-JRBALWBOSA-N. The full InChI is InChI=1S/C12H19NS/c1-10(14)4-2-5-11-6-3-9-13(11)12-7-8-12/h2,4,11-12H,3,5-9H2,1H3/b4-2+/t11-/m1/s1.
What are the key properties of (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione?
(E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione has a molecular weight of 209.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S)-1-cyclopropylpyrrolidin-2-yl]pent-3-ene-2-thione is sourced from PubChem (CID 177231079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).