5-(difluoromethyl)-1-methylpyrrolidine-2-thione

C6H9F2NS — CID 146326079

IUPAC5-(difluoromethyl)-1-methylpyrrolidine-2-thione
SMILESCN1C(=S)CCC1C(F)F
InChIInChI=1S/C6H9F2NS/c1-9-4(6(7)8)2-3-5(9)10/h4,6H,2-3H2,1H3
InChIKeyDTOQENAUDVVXDM-UHFFFAOYSA-N
MW165.21 g/mol
LogP1.67
Rot. Bonds1

About 5-(difluoromethyl)-1-methylpyrrolidine-2-thione

5-(difluoromethyl)-1-methylpyrrolidine-2-thione (PubChem CID 146326079) has the molecular formula C6H9F2NS and a molecular weight of 165.21 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methylpyrrolidine-2-thione.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methylpyrrolidine-2-thione
PubChem CID146326079
Molecular FormulaC6H9F2NS
Molecular Weight165.21 g/mol
Exact Mass165.04
IUPAC Name5-(difluoromethyl)-1-methylpyrrolidine-2-thione
SMILESCN1C(=S)CCC1C(F)F
InChIInChI=1S/C6H9F2NS/c1-9-4(6(7)8)2-3-5(9)10/h4,6H,2-3H2,1H3
InChIKeyDTOQENAUDVVXDM-UHFFFAOYSA-N
XLogP1.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.67
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

2,2,2-Trifluoro-1-pyrrolidin-1-ylethanethione
CID 12143257
2-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 23395523
4,4-Difluoro-1,2-dimethylpyrrolidine
CID 23521112
1-Methyl-2-(trifluoromethyl)pyrrolidine
CID 57837852
(2S)-1-methyl-2-(trifluoromethyl)pyrrolidine
CID 59473069
1-Ethyl-2-(trifluoromethyl)pyrrolidine
CID 59535417
(2R)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 60037866
(2R)-4,4-difluoro-1,2-dimethylpyrrolidine
CID 60114844
(2R)-1-methyl-2-(trifluoromethyl)pyrrolidine
CID 88974967
(2S)-2-(difluoromethyl)-1-methylpyrrolidine
CID 89552780
1-Ethyl-4,4-difluoro-2-methylpyrrolidine
CID 90054151
3,3-Difluoro-1,2-dimethylpyrrolidine
CID 90368643

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methylpyrrolidine-2-thione?
The IUPAC name of 5-(difluoromethyl)-1-methylpyrrolidine-2-thione (CID 146326079) is 5-(difluoromethyl)-1-methylpyrrolidine-2-thione.
What is the SMILES notation for 5-(difluoromethyl)-1-methylpyrrolidine-2-thione?
The canonical SMILES for 5-(difluoromethyl)-1-methylpyrrolidine-2-thione is CN1C(=S)CCC1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methylpyrrolidine-2-thione?
The InChIKey is DTOQENAUDVVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NS/c1-9-4(6(7)8)2-3-5(9)10/h4,6H,2-3H2,1H3.
What are the key properties of 5-(difluoromethyl)-1-methylpyrrolidine-2-thione?
5-(difluoromethyl)-1-methylpyrrolidine-2-thione has a molecular weight of 165.21 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methylpyrrolidine-2-thione is sourced from PubChem (CID 146326079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).