1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine

C21H25NOS — CID 12590222

IUPAC1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine
SMILESCOc1ccc(/C(=C/C(c2ccccc2)N2CCCC2)SC)cc1
InChIInChI=1S/C21H25NOS/c1-23-19-12-10-18(11-13-19)21(24-2)16-20(22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,16,20H,6-7,14-15H2,1-2H3/b21-16-
InChIKeyKVLRVKQEHIXHSI-PGMHBOJBSA-N
MW339.50 g/mol
LogP5.24
Rot. Bonds6

About 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine

1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine (PubChem CID 12590222) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine.

Molecular Properties

Compound Name1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine
PubChem CID12590222
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine
SMILESCOc1ccc(/C(=C/C(c2ccccc2)N2CCCC2)SC)cc1
InChIInChI=1S/C21H25NOS/c1-23-19-12-10-18(11-13-19)21(24-2)16-20(22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,16,20H,6-7,14-15H2,1-2H3/b21-16-
InChIKeyKVLRVKQEHIXHSI-PGMHBOJBSA-N
XLogP5.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine?
The IUPAC name of 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine (CID 12590222) is 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine.
What is the SMILES notation for 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine?
The canonical SMILES for 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine is COc1ccc(/C(=C/C(c2ccccc2)N2CCCC2)SC)cc1.
What is the InChIKey of 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine?
The InChIKey is KVLRVKQEHIXHSI-PGMHBOJBSA-N. The full InChI is InChI=1S/C21H25NOS/c1-23-19-12-10-18(11-13-19)21(24-2)16-20(22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,16,20H,6-7,14-15H2,1-2H3/b21-16-.
What are the key properties of 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine?
1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine has a molecular weight of 339.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylprop-2-enyl]pyrrolidine is sourced from PubChem (CID 12590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).