(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane

C13H21NO2S — CID 58347004

IUPAC(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCc1ccc(S(O)(O)N2C(C)CCC2C)cc1
InChIInChI=1S/C13H21NO2S/c1-10-4-8-13(9-5-10)17(15,16)14-11(2)6-7-12(14)3/h4-5,8-9,11-12,15-16H,6-7H2,1-3H3
InChIKeyKIGPYGULNZMMAP-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.89
Rot. Bonds2

About (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane

(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane (PubChem CID 58347004) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound Name(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
PubChem CID58347004
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCc1ccc(S(O)(O)N2C(C)CCC2C)cc1
InChIInChI=1S/C13H21NO2S/c1-10-4-8-13(9-5-10)17(15,16)14-11(2)6-7-12(14)3/h4-5,8-9,11-12,15-16H,6-7H2,1-3H3
InChIKeyKIGPYGULNZMMAP-UHFFFAOYSA-N
XLogP3.89
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-propan-2-ylphenyl)-λ4-sulfane
CID 140620743
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]piperidin-4-ol
CID 123159531
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)pyrrolidine
CID 7148191
(2R,5S)-2,5-dimethyl-1-(4-methylphenyl)pyrrolidine
CID 7021948
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane
CID 144821099
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The IUPAC name of (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane (CID 58347004) is (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane is Cc1ccc(S(O)(O)N2C(C)CCC2C)cc1.
What is the InChIKey of (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane?
The InChIKey is KIGPYGULNZMMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-4-8-13(9-5-10)17(15,16)14-11(2)6-7-12(14)3/h4-5,8-9,11-12,15-16H,6-7H2,1-3H3.
What are the key properties of (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane?
(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane has a molecular weight of 255.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 58347004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).