1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine

C12H17NO2S2 — CID 71997175

IUPAC1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
SMILESCS(=O)(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C12H17NO2S2/c1-17(14,15)13-8-7-11(9-13)10-16-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyWFUCVHWPCBSWHD-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.06
Rot. Bonds4

About 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine

1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine (PubChem CID 71997175) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
PubChem CID71997175
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine
SMILESCS(=O)(=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C12H17NO2S2/c1-17(14,15)13-8-7-11(9-13)10-16-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyWFUCVHWPCBSWHD-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The IUPAC name of 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine (CID 71997175) is 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine is CS(=O)(=O)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
The InChIKey is WFUCVHWPCBSWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-17(14,15)13-8-7-11(9-13)10-16-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine?
1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine has a molecular weight of 271.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(phenylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 71997175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).