2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C14H21NO3S2 — CID 102165634

IUPAC2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOC(SC)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(16,17)15-10-4-5-13(15)14(18-2)19-3/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyBGSHRDDDSWJWQN-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.48
Rot. Bonds5

About 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine

2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102165634) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102165634
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOC(SC)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(16,17)15-10-4-5-13(15)14(18-2)19-3/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyBGSHRDDDSWJWQN-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ST016344
CID 297354
methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 72737391
(2S,4S)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-4-propan-2-yl-1,3-oxazolidine
CID 53384097
(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
CID 53384098
(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
CID 53382892
1-tosyl-2-(S)-pyrrolidinemethanol
CID 724414
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218
(4-methylphenyl)-[(2S)-2-(oct-7-enoxymethyl)pyrrolidin-1-yl]-oxidosulfanium
CID 145965689
(4-methylphenyl)-oxido-[(2S)-2-(undec-10-enoxymethyl)pyrrolidin-1-yl]sulfanium
CID 145971546
(4-methylphenyl)-[(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]-oxidosulfanium
CID 145971915
(2S)-2-(methoxymethyl)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 153650650
(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 171343153

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102165634) is 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine is COC(SC)C1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is BGSHRDDDSWJWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-11-6-8-12(9-7-11)20(16,17)15-10-4-5-13(15)14(18-2)19-3/h6-9,13-14H,4-5,10H2,1-3H3.
What are the key properties of 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 315.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(methylsulfanyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102165634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).