1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine

C12H17NO2S2 — CID 71688901

IUPAC1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine
SMILESCSCc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17NO2S2/c1-16-10-11-5-4-6-12(9-11)17(14,15)13-7-2-3-8-13/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyXVCMPBHWHPSNSA-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.33
Rot. Bonds4

About 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine

1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine (PubChem CID 71688901) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine
PubChem CID71688901
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine
SMILESCSCc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H17NO2S2/c1-16-10-11-5-4-6-12(9-11)17(14,15)13-7-2-3-8-13/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyXVCMPBHWHPSNSA-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine (CID 71688901) is 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine is CSCc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is XVCMPBHWHPSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-16-10-11-5-4-6-12(9-11)17(14,15)13-7-2-3-8-13/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine?
1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 271.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 71688901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).