methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride

C7H14ClNO2S — CID 86261787

IUPACmethyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride
SMILESCOC(=O)CSC1CCNC1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-10-7(9)5-11-6-2-3-8-4-6;/h6,8H,2-5H2,1H3;1H
InChIKeyOIKPMEPTSLHOHL-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.68
Rot. Bonds3

About methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride

methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride (PubChem CID 86261787) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride
PubChem CID86261787
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Namemethyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride
SMILESCOC(=O)CSC1CCNC1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-10-7(9)5-11-6-2-3-8-4-6;/h6,8H,2-5H2,1H3;1H
InChIKeyOIKPMEPTSLHOHL-UHFFFAOYSA-N
XLogP0.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride?
The IUPAC name of methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride (CID 86261787) is methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride.
What is the SMILES notation for methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride?
The canonical SMILES for methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride is COC(=O)CSC1CCNC1.Cl.
What is the InChIKey of methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride?
The InChIKey is OIKPMEPTSLHOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S.ClH/c1-10-7(9)5-11-6-2-3-8-4-6;/h6,8H,2-5H2,1H3;1H.
What are the key properties of methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride?
methyl 2-pyrrolidin-3-ylsulfanylacetate;hydrochloride has a molecular weight of 211.71 g/mol, XLogP of 0.68, 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;hydrochloride is sourced from PubChem (CID 86261787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).