3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one

C13H16ClNO3S — CID 79410640

IUPAC3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16ClNO3S/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8H2/t11-,12+
InChIKeyZAJZKSWLIIBGQH-TXEJJXNPSA-N
MW301.79 g/mol
LogP1.39
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one

3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 79410640) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
PubChem CID79410640
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16ClNO3S/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8H2/t11-,12+
InChIKeyZAJZKSWLIIBGQH-TXEJJXNPSA-N
XLogP1.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
CID 133266693
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one (CID 79410640) is 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccc(Cl)cc1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is ZAJZKSWLIIBGQH-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-9-1-3-10(4-2-9)19-6-5-13(18)15-7-11(16)12(17)8-15/h1-4,11-12,16-17H,5-8H2/t11-,12+.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 301.79 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 79410640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).