2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial

C9H17NO2S — CID 163965820

IUPAC2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial
SMILESCOC(OC)C1CCCN1CC=S
InChIInChI=1S/C9H17NO2S/c1-11-9(12-2)8-4-3-5-10(8)6-7-13/h7-9H,3-6H2,1-2H3
InChIKeySLQQZPDXYFIAMN-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.07
Rot. Bonds5

About 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial

2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial (PubChem CID 163965820) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial.

Molecular Properties

Compound Name2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial
PubChem CID163965820
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial
SMILESCOC(OC)C1CCCN1CC=S
InChIInChI=1S/C9H17NO2S/c1-11-9(12-2)8-4-3-5-10(8)6-7-13/h7-9H,3-6H2,1-2H3
InChIKeySLQQZPDXYFIAMN-UHFFFAOYSA-N
XLogP1.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
1,2-bis(dimethoxymethyl)pyrrolidine
CID 67764109
1-[(2S)-2-(dimethoxymethyl)piperidin-1-yl]ethanone
CID 102032429
(2S)-2-(dimethoxymethyl)pyrrolidine-1-carboxamide
CID 90936720
1-(1-prop-2-enylpyrrolidin-2-yl)prop-2-en-1-ol
CID 75244800
[1-(tert-butylsulfanylmethyl)pyrrolidin-2-yl]-methoxymethanol
CID 153299577
1-ethyl-2-propan-2-ylpyrrolidine;(2S)-1-ethyl-2-propan-2-ylpyrrolidine;(2R)-1-ethyl-2-propan-2-ylpyrrolidine
CID 161279847
2-ethyl-4-(2-propan-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 77102016
2-bromo-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]acetaldehyde
CID 174857241
ethane;(2S)-2-(2-fluoro-1-methoxyethyl)-1-methylpyrrolidine
CID 168995701
2-(1-methoxyethyl)pyrrolidine-1-carbaldehyde
CID 170767969
1-[1-(3-chloroprop-2-enyl)piperidin-2-yl]ethanamine
CID 76991003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial?
The IUPAC name of 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial (CID 163965820) is 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial.
What is the SMILES notation for 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial?
The canonical SMILES for 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial is COC(OC)C1CCCN1CC=S.
What is the InChIKey of 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial?
The InChIKey is SLQQZPDXYFIAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-11-9(12-2)8-4-3-5-10(8)6-7-13/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial?
2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial has a molecular weight of 203.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethoxymethyl)pyrrolidin-1-yl]ethanethial is sourced from PubChem (CID 163965820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).