methyl 2-pyrrolidin-3-ylsulfanylacetate

C7H13NO2S — CID 62327248

IUPACmethyl 2-pyrrolidin-3-ylsulfanylacetate
SMILESCOC(=O)CSC1CCNC1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)5-11-6-2-3-8-4-6/h6,8H,2-5H2,1H3
InChIKeyRDORTHXTYOIINF-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.25
Rot. Bonds3

About methyl 2-pyrrolidin-3-ylsulfanylacetate

methyl 2-pyrrolidin-3-ylsulfanylacetate (PubChem CID 62327248) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl 2-pyrrolidin-3-ylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-3-ylsulfanylacetate
PubChem CID62327248
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl 2-pyrrolidin-3-ylsulfanylacetate
SMILESCOC(=O)CSC1CCNC1
InChIInChI=1S/C7H13NO2S/c1-10-7(9)5-11-6-2-3-8-4-6/h6,8H,2-5H2,1H3
InChIKeyRDORTHXTYOIINF-UHFFFAOYSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(thiazolidin-2-yl)acetate
CID 294077
Methyl 2-(2-methyl-1,3-thiazolidin-2-yl)acetate
CID 13850218
Methyl 2-(pyrrolidin-3-ylthio)acetate hydrochloride
CID 86261787
3-Pyrrolidin-3-ylsulfanylpropanoic acid
CID 19736783
1-(Pyrrolidin-3-ylsulfanyl)ethan-1-one
CID 53640891
methyl (5S)-1,4-dithia-7-azaspiro[4.4]nonane-3-carboxylate
CID 53954832
S-[(3S)-pyrrolidin-3-yl] ethanethioate
CID 55299901
ethyl 2-[(2S)-1,3-thiazolidin-2-yl]acetate
CID 70429766
Methyl 2-methyl-1,3-thiazolidine-5-carboxylate
CID 90117907
Methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate
CID 123236279
S-pyrrolidin-2-yl ethanethioate
CID 141117687
S-[(3R)-pyrrolidin-3-yl] ethanethioate
CID 142625620

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-3-ylsulfanylacetate?
The IUPAC name of methyl 2-pyrrolidin-3-ylsulfanylacetate (CID 62327248) is methyl 2-pyrrolidin-3-ylsulfanylacetate.
What is the SMILES notation for methyl 2-pyrrolidin-3-ylsulfanylacetate?
The canonical SMILES for methyl 2-pyrrolidin-3-ylsulfanylacetate is COC(=O)CSC1CCNC1.
What is the InChIKey of methyl 2-pyrrolidin-3-ylsulfanylacetate?
The InChIKey is RDORTHXTYOIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-10-7(9)5-11-6-2-3-8-4-6/h6,8H,2-5H2,1H3.
What are the key properties of methyl 2-pyrrolidin-3-ylsulfanylacetate?
methyl 2-pyrrolidin-3-ylsulfanylacetate has a molecular weight of 175.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrrolidin-3-ylsulfanylacetate is sourced from PubChem (CID 62327248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).