1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one

C12H24N2O2S — CID 106305745

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(CCSCCCO)C1=O
InChIInChI=1S/C12H24N2O2S/c1-10(2)13-11-4-5-14(12(11)16)6-9-17-8-3-7-15/h10-11,13,15H,3-9H2,1-2H3
InChIKeyNXIDEHRGKRUJGR-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.70
Rot. Bonds8

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 106305745) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID106305745
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(CCSCCCO)C1=O
InChIInChI=1S/C12H24N2O2S/c1-10(2)13-11-4-5-14(12(11)16)6-9-17-8-3-7-15/h10-11,13,15H,3-9H2,1-2H3
InChIKeyNXIDEHRGKRUJGR-UHFFFAOYSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 13048739
N-(N-Acetyl-S-ethyl-L-cysteinyl)pyrrolidine
CID 13048740
N-(4-hydroxybutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 18961028
1-[4-(Hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-(methylamino)ethanone
CID 20699060
(4R)-N-(4-Hydroxybutyl)-2-oxothiazolidine-4-carboxamide
CID 54320074
(2R)-3-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanyl-2-(methylamino)propanamide
CID 58814794
(4R)-N-(1-hydroxybutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 67796187
(2S)-N-(2-methylsulfanylethyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 68863270
2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 70794464
(2S)-2-(3-hydroxypropanoylamino)-4-methylsulfanylbutanamide
CID 89749831
5-Hydroxy-1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidin-2-one
CID 91069921
5-Hydroxy-1-methyl-4-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidin-2-one
CID 91222267

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one (CID 106305745) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)NC1CCN(CCSCCCO)C1=O.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is NXIDEHRGKRUJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(2)13-11-4-5-14(12(11)16)6-9-17-8-3-7-15/h10-11,13,15H,3-9H2,1-2H3.
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 260.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 106305745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).