methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate

C16H21NO3S2 — CID 99982114

IUPACmethyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C16H21NO3S2/c1-20-16(19)12-22-14-7-8-17(9-14)15(18)11-21-10-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyRYUFCHKGQBJHEM-AWEZNQCLSA-N
MW339.48 g/mol
LogP2.43
Rot. Bonds7

About methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982114) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982114
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Namemethyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C16H21NO3S2/c1-20-16(19)12-22-14-7-8-17(9-14)15(18)11-21-10-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1
InChIKeyRYUFCHKGQBJHEM-AWEZNQCLSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate (CID 99982114) is methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)CSCc2ccccc2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is RYUFCHKGQBJHEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-20-16(19)12-22-14-7-8-17(9-14)15(18)11-21-10-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 339.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(2-benzylsulfanylacetyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).