2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol

C14H21NO3S — CID 123741148

IUPAC2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C2CCN(C)C2(C)S)c(OC)c1
InChIInChI=1S/C14H21NO3S/c1-14(19)10(5-6-15(14)2)13-11(16)7-9(17-3)8-12(13)18-4/h7-8,10,16,19H,5-6H2,1-4H3
InChIKeyZLTNNOUMZGITSM-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.47
Rot. Bonds3

About 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol

2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol (PubChem CID 123741148) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol
PubChem CID123741148
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C2CCN(C)C2(C)S)c(OC)c1
InChIInChI=1S/C14H21NO3S/c1-14(19)10(5-6-15(14)2)13-11(16)7-9(17-3)8-12(13)18-4/h7-8,10,16,19H,5-6H2,1-4H3
InChIKeyZLTNNOUMZGITSM-UHFFFAOYSA-N
XLogP2.47
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-azetidin-2-yl]-3,5-dimethoxyphenol;hydrochloride
CID 171196834
(4R)-4-(2-hydroxy-4,6-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185100
7-methoxy-2,2-dimethyl-3,4-dihydrochromene-4,5-diol
CID 13123193
(3S)-4-(2,4-dimethoxy-6-methylphenyl)-1-methylpiperidin-3-ol
CID 164959425
(2R)-2-(2,4,6-trimethoxyphenyl)azetidine
CID 171197166
4,4-dimethyl-2-(2,4,6-trimethoxyphenyl)-1,3-thiazolidine
CID 66229916
1-methyl-4-(2,4,6-trimethoxyphenyl)pyrrolidin-2-one
CID 154196757
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291535
(2R)-2-(2,4,6-trimethoxyphenyl)pyrrolidine-1-carbaldehyde
CID 164666012
1-(3-methoxy-3-methylbutyl)-4-(2,4,6-trimethoxyphenyl)piperidine
CID 166218650
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091
(1S,3R)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 15060562

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol?
The IUPAC name of 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol (CID 123741148) is 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol.
What is the SMILES notation for 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol?
The canonical SMILES for 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol is COc1cc(O)c(C2CCN(C)C2(C)S)c(OC)c1.
What is the InChIKey of 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol?
The InChIKey is ZLTNNOUMZGITSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(19)10(5-6-15(14)2)13-11(16)7-9(17-3)8-12(13)18-4/h7-8,10,16,19H,5-6H2,1-4H3.
What are the key properties of 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol?
2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol has a molecular weight of 283.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-2-sulfanylpyrrolidin-3-yl)-3,5-dimethoxyphenol is sourced from PubChem (CID 123741148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).