1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

C7H13NO3S — CID 106671457

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C7H13NO3S/c1-12-4-7(11)8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3
InChIKeyNSQBLZPXTSMLPO-UHFFFAOYSA-N
MW191.25 g/mol
LogP-1.09
Rot. Bonds2

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (PubChem CID 106671457) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
PubChem CID106671457
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C7H13NO3S/c1-12-4-7(11)8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3
InChIKeyNSQBLZPXTSMLPO-UHFFFAOYSA-N
XLogP-1.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aziridin-1-yl)-2-methylsulfanylethanone
CID 130677613
2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 106671765
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone (CID 106671457) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
The InChIKey is NSQBLZPXTSMLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-12-4-7(11)8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone has a molecular weight of 191.25 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 106671457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).