(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione

C12H19NOS — CID 123883240

IUPAC(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione
SMILESCC/C=C1/CCOC(C2CCCN2)C1=S
InChIInChI=1S/C12H19NOS/c1-2-4-9-6-8-14-11(12(9)15)10-5-3-7-13-10/h4,10-11,13H,2-3,5-8H2,1H3/b9-4-
InChIKeyLYGOIQWMTHNCEA-WTKPLQERSA-N
MW225.36 g/mol
LogP2.23
Rot. Bonds2

About (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione

(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione (PubChem CID 123883240) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione.

Molecular Properties

Compound Name(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione
PubChem CID123883240
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione
SMILESCC/C=C1/CCOC(C2CCCN2)C1=S
InChIInChI=1S/C12H19NOS/c1-2-4-9-6-8-14-11(12(9)15)10-5-3-7-13-10/h4,10-11,13H,2-3,5-8H2,1H3/b9-4-
InChIKeyLYGOIQWMTHNCEA-WTKPLQERSA-N
XLogP2.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[cyclohexen-1-yl(oxan-2-yl)methyl]propan-1-amine
CID 55048190
N-[cyclohepten-1-yl(oxolan-2-yl)methyl]propan-1-amine
CID 62078217
N-[cyclohexen-1-yl(oxolan-2-yl)methyl]ethanamine
CID 62078329
N-[cyclopenten-1-yl(oxolan-2-yl)methyl]propan-1-amine
CID 62078709
1-(cyclohexen-1-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 62078853
N-[cyclohexen-1-yl(oxolan-2-yl)methyl]propan-1-amine
CID 62079044
N-[cyclopenten-1-yl(oxolan-2-yl)methyl]ethanamine
CID 62079069
1-(cyclohexen-1-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 62212633
N-[cyclohexen-1-yl(oxan-2-yl)methyl]ethanamine
CID 62212634
1-(cyclopenten-1-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 62212813
N-[cyclopenten-1-yl(oxan-2-yl)methyl]ethanamine
CID 62212814
N-[cyclopenten-1-yl(oxan-2-yl)methyl]propan-1-amine
CID 62212991

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione?
The IUPAC name of (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione (CID 123883240) is (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione.
What is the SMILES notation for (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione?
The canonical SMILES for (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione is CC/C=C1/CCOC(C2CCCN2)C1=S.
What is the InChIKey of (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione?
The InChIKey is LYGOIQWMTHNCEA-WTKPLQERSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-4-9-6-8-14-11(12(9)15)10-5-3-7-13-10/h4,10-11,13H,2-3,5-8H2,1H3/b9-4-.
What are the key properties of (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione?
(4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione has a molecular weight of 225.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-propylidene-2-pyrrolidin-2-yloxane-3-thione is sourced from PubChem (CID 123883240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).