1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione

C11H21NS — CID 155201084

IUPAC1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione
SMILESCCC(=S)N1CCCC1C(C)(C)C
InChIInChI=1S/C11H21NS/c1-5-10(13)12-8-6-7-9(12)11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyGMPHKFBOIAYFNW-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.23
Rot. Bonds1

About 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione

1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione (PubChem CID 155201084) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione.

Molecular Properties

Compound Name1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione
PubChem CID155201084
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione
SMILESCCC(=S)N1CCCC1C(C)(C)C
InChIInChI=1S/C11H21NS/c1-5-10(13)12-8-6-7-9(12)11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyGMPHKFBOIAYFNW-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-methoxy-N-methylpyrrolidine-1-carboxamide
CID 155201079
(2S)-1-methyl-2-(2-methylbutan-2-yl)pyrrolidine
CID 166767172
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-tert-butylpyrrolidin-1-yl)methanone;hydrochloride
CID 120791887
2-(2-tert-butylpyrrolidin-1-yl)acetic acid
CID 67953205
N,N-diethyl-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 71910820
bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
CID 159802433
2-tert-butylpyrrolidine-1-carbaldehyde
CID 88935056
2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
CID 69028711
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261951
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione?
The IUPAC name of 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione (CID 155201084) is 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione.
What is the SMILES notation for 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione?
The canonical SMILES for 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione is CCC(=S)N1CCCC1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione?
The InChIKey is GMPHKFBOIAYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-10(13)12-8-6-7-9(12)11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione?
1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione has a molecular weight of 199.36 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrrolidin-1-yl)propane-1-thione is sourced from PubChem (CID 155201084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).