2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C13H16ClNO2S — CID 62916582

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C13H16ClNO2S/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3
InChIKeyOBQUEPPSSHXYOB-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.41
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 62916582) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID62916582
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C13H16ClNO2S/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3
InChIKeyOBQUEPPSSHXYOB-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
(2R)-2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27210102
(3R,4R)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979357
tert-butyl N-[1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]carbamate
CID 86992667
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 86928896
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 62916582) is 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCC(O)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is OBQUEPPSSHXYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 285.80 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 62916582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).