1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one

C14H19NO2S — CID 79029544

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c16-12-8-9-15(11-12)14(17)7-4-10-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2/t12-/m0/s1
InChIKeyHWHMLCKQUZJYKE-LBPRGKRZSA-N
MW265.38 g/mol
LogP2.15
Rot. Bonds5

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one (PubChem CID 79029544) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
PubChem CID79029544
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c16-12-8-9-15(11-12)14(17)7-4-10-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2/t12-/m0/s1
InChIKeyHWHMLCKQUZJYKE-LBPRGKRZSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one
CID 81208853
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 97092460
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]benzamide
CID 111561014
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
3-(2-hydroxyphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291219
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one (CID 79029544) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one is O=C(CCCSc1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one?
The InChIKey is HWHMLCKQUZJYKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-12-8-9-15(11-12)14(17)7-4-10-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one has a molecular weight of 265.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 79029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).