1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol

C12H17NO2S — CID 106672594

IUPAC1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
SMILESOC1CN(CCSc2ccccc2)CC1O
InChIInChI=1S/C12H17NO2S/c14-11-8-13(9-12(11)15)6-7-16-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
InChIKeyNQAZIYMOFOBAIC-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.82
Rot. Bonds4

About 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol

1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol (PubChem CID 106672594) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
PubChem CID106672594
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
SMILESOC1CN(CCSc2ccccc2)CC1O
InChIInChI=1S/C12H17NO2S/c14-11-8-13(9-12(11)15)6-7-16-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
InChIKeyNQAZIYMOFOBAIC-UHFFFAOYSA-N
XLogP0.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 122561047
(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
CID 79420540
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
1,2-dimethyl-4-(2-phenylsulfanylethyl)piperazine
CID 79315398
3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
CID 117068074
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927251
N,N-diethyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79037843
3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
CID 79223382

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol?
The IUPAC name of 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol (CID 106672594) is 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol is OC1CN(CCSc2ccccc2)CC1O.
What is the InChIKey of 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol?
The InChIKey is NQAZIYMOFOBAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-11-8-13(9-12(11)15)6-7-16-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2.
What are the key properties of 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol?
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol has a molecular weight of 239.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 106672594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).