(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one

C13H16ClNO3S — CID 97319646

IUPAC(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one
SMILESO=C1[C@@H](SC[C@@H](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/t9-,12-/m0/s1
InChIKeyDNVZWLAAVRKIIN-CABZTGNLSA-N
MW301.80 g/mol
LogP1.53
Rot. Bonds5

About (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one

(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one (PubChem CID 97319646) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one
PubChem CID97319646
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one
SMILESO=C1[C@@H](SC[C@@H](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/t9-,12-/m0/s1
InChIKeyDNVZWLAAVRKIIN-CABZTGNLSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one?
The IUPAC name of (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one (CID 97319646) is (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one?
The canonical SMILES for (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one is O=C1[C@@H](SC[C@@H](O)CO)CCN1c1ccccc1Cl.
What is the InChIKey of (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one?
The InChIKey is DNVZWLAAVRKIIN-CABZTGNLSA-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/t9-,12-/m0/s1.
What are the key properties of (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one?
(3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-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 (3S)-1-(2-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]sulfanylpyrrolidin-2-one is sourced from PubChem (CID 97319646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).