[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol

C11H23NO2S — CID 153299577

IUPAC[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol
SMILESCOC(O)C1CCCN1CSC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-11(2,3)15-8-12-7-5-6-9(12)10(13)14-4/h9-10,13H,5-8H2,1-4H3
InChIKeyOGCPAYDLJBIYME-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.90
Rot. Bonds4

About [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol

[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol (PubChem CID 153299577) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol.

Molecular Properties

Compound Name[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol
PubChem CID153299577
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol
SMILESCOC(O)C1CCCN1CSC(C)(C)C
InChIInChI=1S/C11H23NO2S/c1-11(2,3)15-8-12-7-5-6-9(12)10(13)14-4/h9-10,13H,5-8H2,1-4H3
InChIKeyOGCPAYDLJBIYME-UHFFFAOYSA-N
XLogP1.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
CID 79621399
1-(tert-butylsulfanylmethyl)pyrrolidine
CID 118259816
3,3-dimethyl-4-(2-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 66452601
2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial
CID 163965820
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
1-cyclohexyl-2-(2-propan-2-ylpyrrolidin-1-yl)ethanol
CID 104752981
tert-butyl 2-[2-(1-hydroxyethyl)piperidin-1-yl]acetate
CID 111106840
5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-3-ol
CID 66056767
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939
cyclohexyl 2-tert-butylsulfanylacetate
CID 78840380
ethane;(2S)-2-(2-fluoro-1-methoxyethyl)-1-methylpyrrolidine
CID 168995701

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol?
The IUPAC name of [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol (CID 153299577) is [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol.
What is the SMILES notation for [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol?
The canonical SMILES for [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol is COC(O)C1CCCN1CSC(C)(C)C.
What is the InChIKey of [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol?
The InChIKey is OGCPAYDLJBIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(2,3)15-8-12-7-5-6-9(12)10(13)14-4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol?
[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol has a molecular weight of 233.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol is sourced from PubChem (CID 153299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).