3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine

C13H19NS — CID 62769826

IUPAC3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
SMILESCc1ccccc1CSCC1CCNC1
InChIInChI=1S/C13H19NS/c1-11-4-2-3-5-13(11)10-15-9-12-6-7-14-8-12/h2-5,12,14H,6-10H2,1H3
InChIKeyZOWBKWXTAFRESM-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine

3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine (PubChem CID 62769826) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
PubChem CID62769826
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
SMILESCc1ccccc1CSCC1CCNC1
InChIInChI=1S/C13H19NS/c1-11-4-2-3-5-13(11)10-15-9-12-6-7-14-8-12/h2-5,12,14H,6-10H2,1H3
InChIKeyZOWBKWXTAFRESM-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine (CID 62769826) is 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine is Cc1ccccc1CSCC1CCNC1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine?
The InChIKey is ZOWBKWXTAFRESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-4-2-3-5-13(11)10-15-9-12-6-7-14-8-12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine?
3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine has a molecular weight of 221.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 62769826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).