2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol

C20H25N2S+ — CID 58077953

IUPAC2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol
SMILESC/C(=C\c1ccc(N2CCCC2)cc1)c1cc[n+](CCS)cc1
InChIInChI=1S/C20H24N2S/c1-17(19-8-12-21(13-9-19)14-15-23)16-18-4-6-20(7-5-18)22-10-2-3-11-22/h4-9,12-13,16H,2-3,10-11,14-15H2,1H3/p+1
InChIKeyCMLRWAIXOAUFFP-UHFFFAOYSA-O
MW325.50 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol

2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol (PubChem CID 58077953) has the molecular formula C20H25N2S+ and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol
PubChem CID58077953
Molecular FormulaC20H25N2S+
Molecular Weight325.50 g/mol
Exact Mass325.17
IUPAC Name2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol
SMILESC/C(=C\c1ccc(N2CCCC2)cc1)c1cc[n+](CCS)cc1
InChIInChI=1S/C20H24N2S/c1-17(19-8-12-21(13-9-19)14-15-23)16-18-4-6-20(7-5-18)22-10-2-3-11-22/h4-9,12-13,16H,2-3,10-11,14-15H2,1H3/p+1
InChIKeyCMLRWAIXOAUFFP-UHFFFAOYSA-O
XLogP4.06
TPSA7.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol (CID 58077953) is 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol is C/C(=C\c1ccc(N2CCCC2)cc1)c1cc[n+](CCS)cc1.
What is the InChIKey of 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol?
The InChIKey is CMLRWAIXOAUFFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2S/c1-17(19-8-12-21(13-9-19)14-15-23)16-18-4-6-20(7-5-18)22-10-2-3-11-22/h4-9,12-13,16H,2-3,10-11,14-15H2,1H3/p+1.
What are the key properties of 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol?
2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol has a molecular weight of 325.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol is sourced from PubChem (CID 58077953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).