1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one

C13H16ClNO3S — CID 75424354

IUPAC1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(SCC(O)CO)CCN1c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3S/c14-10-3-1-2-4-11(10)15-6-5-12(13(15)18)19-8-9(17)7-16/h1-4,9,12,16-17H,5-8H2
InChIKeyDNVZWLAAVRKIIN-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.53
Rot. Bonds5

About 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one

1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one (PubChem CID 75424354) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one
PubChem CID75424354
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one
SMILESO=C1C(SCC(O)CO)CCN1c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3S/c14-10-3-1-2-4-11(10)15-6-5-12(13(15)18)19-8-9(17)7-16/h1-4,9,12,16-17H,5-8H2
InChIKeyDNVZWLAAVRKIIN-UHFFFAOYSA-N
XLogP1.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one
CID 97319646
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
CID 111542573
(3S)-3-amino-1-(2-chlorophenyl)pyrrolidin-2-one
CID 11128620
1-(2-chlorophenyl)-3-hydroxypiperidin-2-one
CID 117014113
(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
CID 95620126
1-(2-chlorophenyl)-3-[4-hydroxybutyl(methyl)amino]pyrrolidin-2-one
CID 111113627
(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 95968638
1-(2-chlorophenyl)-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpyrrolidin-2-one
CID 56786460
1-(2-chlorophenyl)-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl-methylamino]pyrrolidin-2-one
CID 111976754
(2S)-2-amino-N-[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyl-4-methylsulfanylbutanamide
CID 124594983
(2R)-2-amino-N-[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-N-methyl-4-methylsulfanylbutanamide
CID 124594987
1-(2-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]pyrrolidin-2-one
CID 111113625

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one (CID 75424354) is 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one is O=C1C(SCC(O)CO)CCN1c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one?
The InChIKey is DNVZWLAAVRKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-10-3-1-2-4-11(10)15-6-5-12(13(15)18)19-8-9(17)7-16/h1-4,9,12,16-17H,5-8H2.
What are the key properties of 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one?
1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one has a molecular weight of 301.80 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 75424354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).