(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one

C17H33NOS — CID 56659135

IUPAC(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCSC[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H33NOS/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-16-12-13-17(19)18-16/h16H,2-15H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyKWFCNZVIHLBUBV-INIZCTEOSA-N
MW299.52 g/mol
LogP4.92
Rot. Bonds13

About (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one

(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 56659135) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
PubChem CID56659135
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC Name(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCSC[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H33NOS/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-16-12-13-17(19)18-16/h16H,2-15H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyKWFCNZVIHLBUBV-INIZCTEOSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one
CID 107530256
5-[(hexylamino)methyl]pyrrolidin-2-one
CID 60727785
(1R)-1-(dodecylsulfanylmethyl)-3-methylidenecyclopentane
CID 158183626
(3R)-1-methylidene-3-(pentylsulfanylmethyl)cyclopentane
CID 158183620
hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 174998702
hexadecan-1-ol;5-oxopyrrolidine-2-carboxylic acid
CID 175097851
4-heptylsulfanylcyclohexan-1-one
CID 138676567
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one (CID 56659135) is (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one is CCCCCCCCCCCCSC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KWFCNZVIHLBUBV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33NOS/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-16-12-13-17(19)18-16/h16H,2-15H2,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one?
(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 299.52 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 56659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).