(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C11H21NO2S — CID 96537581

IUPAC(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](S[C@H](C)[C@H](C)O)C(=O)N1CCCC1
InChIInChI=1S/C11H21NO2S/c1-8(13)9(2)15-10(3)11(14)12-6-4-5-7-12/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyDRXCGADDENVYRK-AEJSXWLSSA-N
MW231.36 g/mol
LogP1.50
Rot. Bonds4

About (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 96537581) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID96537581
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](S[C@H](C)[C@H](C)O)C(=O)N1CCCC1
InChIInChI=1S/C11H21NO2S/c1-8(13)9(2)15-10(3)11(14)12-6-4-5-7-12/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyDRXCGADDENVYRK-AEJSXWLSSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

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2-(3-methylbutan-2-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
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(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-(3-amino-2-methylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 66226966
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456
(2S)-2-hydroxy-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 71425574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 96537581) is (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is C[C@H](S[C@H](C)[C@H](C)O)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DRXCGADDENVYRK-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(13)9(2)15-10(3)11(14)12-6-4-5-7-12/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 231.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 96537581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).