1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine

C14H21NO2S — CID 73053502

IUPAC1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)CCN2CCCC2)cc1
InChIInChI=1S/C14H21NO2S/c1-13-4-6-14(7-5-13)12-18(16,17)11-10-15-8-2-3-9-15/h4-7H,2-3,8-12H2,1H3
InChIKeyMSOMSXCNYOVEMT-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine

1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine (PubChem CID 73053502) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine
PubChem CID73053502
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine
SMILESCc1ccc(CS(=O)(=O)CCN2CCCC2)cc1
InChIInChI=1S/C14H21NO2S/c1-13-4-6-14(7-5-13)12-18(16,17)11-10-15-8-2-3-9-15/h4-7H,2-3,8-12H2,1H3
InChIKeyMSOMSXCNYOVEMT-UHFFFAOYSA-N
XLogP2.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine (CID 73053502) is 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine is Cc1ccc(CS(=O)(=O)CCN2CCCC2)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine?
The InChIKey is MSOMSXCNYOVEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-13-4-6-14(7-5-13)12-18(16,17)11-10-15-8-2-3-9-15/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine?
1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine has a molecular weight of 267.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidine is sourced from PubChem (CID 73053502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).