1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

C14H19NO3S — CID 79410531

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO3S/c1-10-2-4-11(5-3-10)19-7-6-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+
InChIKeyOHIDBYZGIWDHNA-BETUJISGSA-N
MW281.38 g/mol
LogP1.04
Rot. Bonds4

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 79410531) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID79410531
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO3S/c1-10-2-4-11(5-3-10)19-7-6-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+
InChIKeyOHIDBYZGIWDHNA-BETUJISGSA-N
XLogP1.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 114680053
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
3-[cyclopropyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanoic acid
CID 60844706
2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348719
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (CID 79410531) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is OHIDBYZGIWDHNA-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-2-4-11(5-3-10)19-7-6-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 281.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 79410531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).