2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine

C12H17NO2S2 — CID 117431655

IUPAC2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
SMILESCSc1cc(C2CCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO2S2/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyRVACKGMEETTZFW-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.24
Rot. Bonds3

About 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine

2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine (PubChem CID 117431655) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
PubChem CID117431655
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
SMILESCSc1cc(C2CCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H17NO2S2/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyRVACKGMEETTZFW-UHFFFAOYSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
CID 117391561
2-methylsulfonyl-5-piperidin-2-ylphenol
CID 117391593
2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine
CID 117460049
(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454
2-(5-bromo-2-methylsulfonylphenyl)pyrrolidine
CID 117489419
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
2-(3-methylsulfonylphenyl)azepane
CID 62544544
2-(3-ethyl-4-fluorophenyl)pyrrolidine
CID 117284037
N-(3-pyrrolidin-2-ylphenyl)methanesulfonamide
CID 117353751
(2R)-2-[3-(difluoromethyl)-4-fluorophenyl]pyrrolidine
CID 66518805
2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine
CID 117486891
2-(3-chloro-5-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 117445175

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine (CID 117431655) is 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine is CSc1cc(C2CCCN2)ccc1S(C)(=O)=O.
What is the InChIKey of 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine?
The InChIKey is RVACKGMEETTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-16-11-8-9(10-4-3-7-13-10)5-6-12(11)17(2,14)15/h5-6,8,10,13H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine?
2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine has a molecular weight of 271.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 117431655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).