ethane;ethanethial;1,2,4-trimethylpyrrolidine

C11H25NS — CID 177053613

IUPACethane;ethanethial;1,2,4-trimethylpyrrolidine
SMILESCC.CC1CC(C)N(C)C1.CC=S
InChIInChI=1S/C7H15N.C2H4S.C2H6/c1-6-4-7(2)8(3)5-6;1-2-3;1-2/h6-7H,4-5H2,1-3H3;2H,1H3;1-2H3
InChIKeyFBAULOQNWJRIJZ-UHFFFAOYSA-N
MW203.39 g/mol
LogP3.38
Rot. Bonds

About ethane;ethanethial;1,2,4-trimethylpyrrolidine

ethane;ethanethial;1,2,4-trimethylpyrrolidine (PubChem CID 177053613) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is ethane;ethanethial;1,2,4-trimethylpyrrolidine.

Molecular Properties

Compound Nameethane;ethanethial;1,2,4-trimethylpyrrolidine
PubChem CID177053613
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Nameethane;ethanethial;1,2,4-trimethylpyrrolidine
SMILESCC.CC1CC(C)N(C)C1.CC=S
InChIInChI=1S/C7H15N.C2H4S.C2H6/c1-6-4-7(2)8(3)5-6;1-2-3;1-2/h6-7H,4-5H2,1-3H3;2H,1H3;1-2H3
InChIKeyFBAULOQNWJRIJZ-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,2,4-trimethylpyrrolidine
CID 59864868
methoxymethane;1,2,4-trimethylpyrrolidine
CID 166533533
(1,3,7,9-tetramethylazonan-5-yl)methanol
CID 167231849
ethane;(2R,5R)-1,2,4,5-tetramethylpiperidine
CID 145040358
ethane;1,2,4,5-tetramethylpiperazine
CID 164865311
ethane;1,2,4,6-tetramethylpiperidine
CID 164865353
(3S,5S)-1,5-dimethylpyrrolidin-3-ol
CID 59896080
1,2-dimethyl-4-(trifluoromethyl)pyrrolidine;ethane
CID 168939313
(1,5-dimethylpyrrolidin-3-yl)methanol;ethane
CID 144977240
1,6-dimethylpiperidine-3,4-diamine
CID 82417846
(2R,4R,5S)-1,2,5-trimethylpiperidin-4-ol
CID 98394541
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201

Frequently Asked Questions

What is the IUPAC name of ethane;ethanethial;1,2,4-trimethylpyrrolidine?
The IUPAC name of ethane;ethanethial;1,2,4-trimethylpyrrolidine (CID 177053613) is ethane;ethanethial;1,2,4-trimethylpyrrolidine.
What is the SMILES notation for ethane;ethanethial;1,2,4-trimethylpyrrolidine?
The canonical SMILES for ethane;ethanethial;1,2,4-trimethylpyrrolidine is CC.CC1CC(C)N(C)C1.CC=S.
What is the InChIKey of ethane;ethanethial;1,2,4-trimethylpyrrolidine?
The InChIKey is FBAULOQNWJRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C2H4S.C2H6/c1-6-4-7(2)8(3)5-6;1-2-3;1-2/h6-7H,4-5H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of ethane;ethanethial;1,2,4-trimethylpyrrolidine?
ethane;ethanethial;1,2,4-trimethylpyrrolidine has a molecular weight of 203.39 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanethial;1,2,4-trimethylpyrrolidine is sourced from PubChem (CID 177053613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).