methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate

C7H13NO3S — CID 63704753

IUPACmethyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate
SMILESCOC(=O)CSC1CNCC1O
InChIInChI=1S/C7H13NO3S/c1-11-7(10)4-12-6-3-8-2-5(6)9/h5-6,8-9H,2-4H2,1H3
InChIKeyKTQGFXHTEQQCCT-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.77
Rot. Bonds3

About methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate

methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate (PubChem CID 63704753) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate
PubChem CID63704753
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Namemethyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate
SMILESCOC(=O)CSC1CNCC1O
InChIInChI=1S/C7H13NO3S/c1-11-7(10)4-12-6-3-8-2-5(6)9/h5-6,8-9H,2-4H2,1H3
InChIKeyKTQGFXHTEQQCCT-UHFFFAOYSA-N
XLogP-0.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-pyrrolidin-3-ylsulfanylacetate
CID 62327248
4-methylsulfanylpyrrolidin-3-ol
CID 54350545
methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
CID 64613332
4-(3-hydroxypropylsulfanyl)pyrrolidin-3-ol
CID 66126810
methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate
CID 15289737
methyl 2-(2,5-dimethoxyoxolan-3-yl)sulfanylacetate
CID 91695968
methyl 3-(azetidin-3-yl)-3-oxopropanoate
CID 71648241
methyl 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)acetate
CID 175435501
methyl 2-(4-aminooxan-3-yl)sulfanylacetate
CID 64613955
methyl 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanylacetate
CID 79863385
methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000419
methyl 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetate
CID 60915647

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate (CID 63704753) is methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate is COC(=O)CSC1CNCC1O.
What is the InChIKey of methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate?
The InChIKey is KTQGFXHTEQQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-11-7(10)4-12-6-3-8-2-5(6)9/h5-6,8-9H,2-4H2,1H3.
What are the key properties of methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate?
methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate has a molecular weight of 191.25 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxypyrrolidin-3-yl)sulfanylacetate is sourced from PubChem (CID 63704753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).