7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine

C21H21NS — CID 10403690

IUPAC7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine
SMILESCSc1ccc(-c2cn3c(c2-c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C21H21NS/c1-15-5-7-17(8-6-15)21-19(14-22-13-3-4-20(21)22)16-9-11-18(23-2)12-10-16/h5-12,14H,3-4,13H2,1-2H3
InChIKeyQBGMBIPNSQPLQV-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.80
Rot. Bonds3

About 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine

7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine (PubChem CID 10403690) has the molecular formula C21H21NS and a molecular weight of 319.47 g/mol. Its IUPAC name is 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine.

Molecular Properties

Compound Name7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine
PubChem CID10403690
Molecular FormulaC21H21NS
Molecular Weight319.47 g/mol
Exact Mass319.14
IUPAC Name7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine
SMILESCSc1ccc(-c2cn3c(c2-c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C21H21NS/c1-15-5-7-17(8-6-15)21-19(14-22-13-3-4-20(21)22)16-9-11-18(23-2)12-10-16/h5-12,14H,3-4,13H2,1-2H3
InChIKeyQBGMBIPNSQPLQV-UHFFFAOYSA-N
XLogP5.80
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine?
The IUPAC name of 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine (CID 10403690) is 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine.
What is the SMILES notation for 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine?
The canonical SMILES for 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine is CSc1ccc(-c2cn3c(c2-c2ccc(C)cc2)CCC3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine?
The InChIKey is QBGMBIPNSQPLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS/c1-15-5-7-17(8-6-15)21-19(14-22-13-3-4-20(21)22)16-9-11-18(23-2)12-10-16/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine?
7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine has a molecular weight of 319.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-6-(4-methylsulfanylphenyl)-2,3-dihydro-1H-pyrrolizine is sourced from PubChem (CID 10403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).