(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one

C12H21NO2S — CID 99850441

IUPAC(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](S[C@@H]2CCO[C@@H]2C)C1=O
InChIInChI=1S/C12H21NO2S/c1-8(2)13-6-4-11(12(13)14)16-10-5-7-15-9(10)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyKUPPAURVHJWCIB-MXWKQRLJSA-N
MW243.37 g/mol
LogP1.91
Rot. Bonds3

About (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one

(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 99850441) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID99850441
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@H](S[C@@H]2CCO[C@@H]2C)C1=O
InChIInChI=1S/C12H21NO2S/c1-8(2)13-6-4-11(12(13)14)16-10-5-7-15-9(10)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyKUPPAURVHJWCIB-MXWKQRLJSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one (CID 99850441) is (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@H](S[C@@H]2CCO[C@@H]2C)C1=O.
What is the InChIKey of (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is KUPPAURVHJWCIB-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-8(2)13-6-4-11(12(13)14)16-10-5-7-15-9(10)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 243.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 99850441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).