4-fluoro-1-methylpyrrolidine-2-carbothialdehyde

C6H10FNS — CID 164922305

IUPAC4-fluoro-1-methylpyrrolidine-2-carbothialdehyde
SMILESCN1CC(F)CC1C=S
InChIInChI=1S/C6H10FNS/c1-8-3-5(7)2-6(8)4-9/h4-6H,2-3H2,1H3
InChIKeyUUSKCHBOXYZPHL-UHFFFAOYSA-N
MW147.22 g/mol
LogP1.03
Rot. Bonds1

About 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde

4-fluoro-1-methylpyrrolidine-2-carbothialdehyde (PubChem CID 164922305) has the molecular formula C6H10FNS and a molecular weight of 147.22 g/mol. Its IUPAC name is 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde.

Molecular Properties

Compound Name4-fluoro-1-methylpyrrolidine-2-carbothialdehyde
PubChem CID164922305
Molecular FormulaC6H10FNS
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Name4-fluoro-1-methylpyrrolidine-2-carbothialdehyde
SMILESCN1CC(F)CC1C=S
InChIInChI=1S/C6H10FNS/c1-8-3-5(7)2-6(8)4-9/h4-6H,2-3H2,1H3
InChIKeyUUSKCHBOXYZPHL-UHFFFAOYSA-N
XLogP1.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.03
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-ethylpyrrolidin-2-yl]methanethiol
CID 45088079
4-Fluoro-1-propan-2-ylpyrrolidine-2-thiol
CID 138601914
5-(Difluoromethyl)-1-methylpyrrolidine-2-thione
CID 146326079
[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanethiol
CID 156141546
(2S)-4,4-difluoro-1-methyl-2-(methylsulfanylmethyl)pyrrolidine
CID 156141652
(1-Methylpyrrolidin-2-yl)methyl thiohypofluorite
CID 166533870
1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol
CID 170079552
(1S)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanethiol
CID 173735358
(1S)-1-[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]ethanethiol
CID 173844913
1-(4-Fluoro-1-methylpyrrolidin-2-yl)ethanethione
CID 178982823
2-(Fluoromethyl)-1-(2-methylsulfanylethyl)pyrrolidine
CID 131219738
1-(2-Fluoroethyl)-2-(methylsulfanylmethyl)pyrrolidine
CID 131224495

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde?
The IUPAC name of 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde (CID 164922305) is 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde.
What is the SMILES notation for 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde?
The canonical SMILES for 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde is CN1CC(F)CC1C=S.
What is the InChIKey of 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde?
The InChIKey is UUSKCHBOXYZPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNS/c1-8-3-5(7)2-6(8)4-9/h4-6H,2-3H2,1H3.
What are the key properties of 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde?
4-fluoro-1-methylpyrrolidine-2-carbothialdehyde has a molecular weight of 147.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methylpyrrolidine-2-carbothialdehyde is sourced from PubChem (CID 164922305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).