1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine

C19H23NS — CID 166966394

IUPAC1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine
SMILESCSCc1ccc(C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H23NS/c1-21-15-17-7-9-18(10-8-17)19-11-12-20(14-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3
InChIKeyIPLFCFSAWBLFMI-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.54
Rot. Bonds5

About 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine

1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine (PubChem CID 166966394) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine
PubChem CID166966394
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine
SMILESCSCc1ccc(C2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H23NS/c1-21-15-17-7-9-18(10-8-17)19-11-12-20(14-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3
InChIKeyIPLFCFSAWBLFMI-UHFFFAOYSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
CID 54099067
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
1-benzyl-3-ethylpyrrolidine
CID 12648208
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
1-[1-[(4-cyclopropylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975660

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine?
The IUPAC name of 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine (CID 166966394) is 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine is CSCc1ccc(C2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine?
The InChIKey is IPLFCFSAWBLFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-21-15-17-7-9-18(10-8-17)19-11-12-20(14-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3.
What are the key properties of 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine?
1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine has a molecular weight of 297.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine is sourced from PubChem (CID 166966394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).