(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one

C9H16N2O2S — CID 59885097

IUPAC(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCC[C@H]1[C@@H](O)[C@@H]1C[C@H](S)CN1
InChIInChI=1S/C9H16N2O2S/c12-8(6-1-2-10-9(6)13)7-3-5(14)4-11-7/h5-8,11-12,14H,1-4H2,(H,10,13)/t5-,6-,7-,8+/m0/s1
InChIKeyNJUOSBHUXFBBJO-DKXJUACHSA-N
MW216.31 g/mol
LogP-0.86
Rot. Bonds2

About (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one

(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 59885097) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one
PubChem CID59885097
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1NCC[C@H]1[C@@H](O)[C@@H]1C[C@H](S)CN1
InChIInChI=1S/C9H16N2O2S/c12-8(6-1-2-10-9(6)13)7-3-5(14)4-11-7/h5-8,11-12,14H,1-4H2,(H,10,13)/t5-,6-,7-,8+/m0/s1
InChIKeyNJUOSBHUXFBBJO-DKXJUACHSA-N
XLogP-0.86
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one (CID 59885097) is (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one is O=C1NCC[C@H]1[C@@H](O)[C@@H]1C[C@H](S)CN1.
What is the InChIKey of (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is NJUOSBHUXFBBJO-DKXJUACHSA-N. The full InChI is InChI=1S/C9H16N2O2S/c12-8(6-1-2-10-9(6)13)7-3-5(14)4-11-7/h5-8,11-12,14H,1-4H2,(H,10,13)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one?
(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 216.31 g/mol, XLogP of -0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 59885097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).