(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol

C13H17NO2S — CID 134851661

IUPAC(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESC=C[C@@H]1N[C@@H](CSc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO2S/c1-2-10-12(15)13(16)11(14-10)8-17-9-6-4-3-5-7-9/h2-7,10-16H,1,8H2/t10-,11-,12-,13+/m0/s1
InChIKeyMYLOUXYKLBPCJH-ZDEQEGDKSA-N
MW251.35 g/mol
LogP1.03
Rot. Bonds4

About (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol (PubChem CID 134851661) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
PubChem CID134851661
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESC=C[C@@H]1N[C@@H](CSc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17NO2S/c1-2-10-12(15)13(16)11(14-10)8-17-9-6-4-3-5-7-9/h2-7,10-16H,1,8H2/t10-,11-,12-,13+/m0/s1
InChIKeyMYLOUXYKLBPCJH-ZDEQEGDKSA-N
XLogP1.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol (CID 134851661) is (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol is C=C[C@@H]1N[C@@H](CSc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol?
The InChIKey is MYLOUXYKLBPCJH-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-10-12(15)13(16)11(14-10)8-17-9-6-4-3-5-7-9/h2-7,10-16H,1,8H2/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol has a molecular weight of 251.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 134851661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).