1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one

C8H15NO3S — CID 130639287

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3S/c1-5(13-2)8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyFUCREULQYBOYKK-DGUCWDHESA-N
MW205.28 g/mol
LogP-0.70
Rot. Bonds2

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 130639287) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID130639287
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3S/c1-5(13-2)8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyFUCREULQYBOYKK-DGUCWDHESA-N
XLogP-0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
CID 99778456
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 120657445
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 106668494
(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one
CID 97126152
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 79410835

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one (CID 130639287) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one is CSC(C)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is FUCREULQYBOYKK-DGUCWDHESA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(13-2)8(12)9-3-6(10)7(11)4-9/h5-7,10-11H,3-4H2,1-2H3/t5?,6-,7+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 205.28 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 130639287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).