[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene

C16H24BrNOS — CID 143198971

IUPAC[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene
SMILESC=C.CC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1
InChIInChI=1S/C14H20BrNOS.C2H4/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14;1-2/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3;1-2H2/b4-3+;
InChIKeyMNVUWLJMMBXGPZ-BJILWQEISA-N
MW358.35 g/mol
LogP4.29
Rot. Bonds5

About [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene

[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene (PubChem CID 143198971) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene.

Molecular Properties

Compound Name[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene
PubChem CID143198971
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC Name[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene
SMILESC=C.CC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1
InChIInChI=1S/C14H20BrNOS.C2H4/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14;1-2/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3;1-2H2/b4-3+;
InChIKeyMNVUWLJMMBXGPZ-BJILWQEISA-N
XLogP4.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene?
The IUPAC name of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene (CID 143198971) is [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene.
What is the SMILES notation for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene?
The canonical SMILES for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene is C=C.CC/C=C/CN1CC(CO)C(c2cc(Br)cs2)C1.
What is the InChIKey of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene?
The InChIKey is MNVUWLJMMBXGPZ-BJILWQEISA-N. The full InChI is InChI=1S/C14H20BrNOS.C2H4/c1-2-3-4-5-16-7-11(9-17)13(8-16)14-6-12(15)10-18-14;1-2/h3-4,6,10-11,13,17H,2,5,7-9H2,1H3;1-2H2/b4-3+;.
What are the key properties of [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene?
[4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene has a molecular weight of 358.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromothiophen-2-yl)-1-[(E)-pent-2-enyl]pyrrolidin-3-yl]methanol;ethene is sourced from PubChem (CID 143198971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).