1-methylsulfanyl-3-methylsulfonylpyrrolidine

C6H13NO2S2 — CID 166650519

IUPAC1-methylsulfanyl-3-methylsulfonylpyrrolidine
SMILESCSN1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C6H13NO2S2/c1-10-7-4-3-6(5-7)11(2,8)9/h6H,3-5H2,1-2H3
InChIKeyTUAWVCCBGGMHEK-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.38
Rot. Bonds2

About 1-methylsulfanyl-3-methylsulfonylpyrrolidine

1-methylsulfanyl-3-methylsulfonylpyrrolidine (PubChem CID 166650519) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-methylsulfanyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-methylsulfanyl-3-methylsulfonylpyrrolidine
PubChem CID166650519
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name1-methylsulfanyl-3-methylsulfonylpyrrolidine
SMILESCSN1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C6H13NO2S2/c1-10-7-4-3-6(5-7)11(2,8)9/h6H,3-5H2,1-2H3
InChIKeyTUAWVCCBGGMHEK-UHFFFAOYSA-N
XLogP0.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfonylpyrrolidine-1-sulfonamide
CID 57434350
1-(cyclopentylmethyl)-3-methylsulfonylpyrrolidine
CID 121183164
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
(3R)-N,N-dimethyl-1-methylsulfanylpyrrolidin-3-amine
CID 129226195
1-tert-butyl-3-methylsulfonylpiperidine
CID 59640673
3-methylsulfonyl-1-propan-2-ylpiperidine
CID 146319566
[(3R)-1-methylsulfanylpyrrolidin-3-yl]methanol
CID 134460596
1-cyclopropyl-3-methylsulfonylazetidine
CID 139502472
4-methylsulfonylpiperidine-1-carbonyl chloride
CID 130652267
4-methylsulfonylpiperidine-1-carboxamide
CID 130659169
1-cyclohexyl-4-methylsulfonylpiperidine
CID 121183047
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-methylsulfanyl-3-methylsulfonylpyrrolidine (CID 166650519) is 1-methylsulfanyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-methylsulfanyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-methylsulfanyl-3-methylsulfonylpyrrolidine is CSN1CCC(S(C)(=O)=O)C1.
What is the InChIKey of 1-methylsulfanyl-3-methylsulfonylpyrrolidine?
The InChIKey is TUAWVCCBGGMHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-10-7-4-3-6(5-7)11(2,8)9/h6H,3-5H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-methylsulfonylpyrrolidine?
1-methylsulfanyl-3-methylsulfonylpyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 166650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).