3,3-difluoro-1-methylpyrrolidine;methanethiol

C6H13F2NS — CID 172627989

IUPAC3,3-difluoro-1-methylpyrrolidine;methanethiol
SMILESCN1CCC(F)(F)C1.CS
InChIInChI=1S/C5H9F2N.CH4S/c1-8-3-2-5(6,7)4-8;1-2/h2-4H2,1H3;2H,1H3
InChIKeyWIBVAMSQDXZHFX-UHFFFAOYSA-N
MW169.24 g/mol
LogP1.50
Rot. Bonds

About 3,3-difluoro-1-methylpyrrolidine;methanethiol

3,3-difluoro-1-methylpyrrolidine;methanethiol (PubChem CID 172627989) has the molecular formula C6H13F2NS and a molecular weight of 169.24 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpyrrolidine;methanethiol.

Molecular Properties

Compound Name3,3-difluoro-1-methylpyrrolidine;methanethiol
PubChem CID172627989
Molecular FormulaC6H13F2NS
Molecular Weight169.24 g/mol
Exact Mass169.07
IUPAC Name3,3-difluoro-1-methylpyrrolidine;methanethiol
SMILESCN1CCC(F)(F)C1.CS
InChIInChI=1S/C5H9F2N.CH4S/c1-8-3-2-5(6,7)4-8;1-2/h2-4H2,1H3;2H,1H3
InChIKeyWIBVAMSQDXZHFX-UHFFFAOYSA-N
XLogP1.50
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-Difluoro-1-methylpyrrolidine
CID 20775182
2,2-Difluoro-1-methylpyrrolidine
CID 59189583
3,3-Difluoro-1-propylpyrrolidine
CID 59295114
1-Methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium
CID 67090553
1-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium
CID 67090554
1-Methyl-1-(1,2,2-trifluoroethyl)pyrrolidin-1-ium
CID 67090555
1-Ethyl-2,2,3-trifluoro-1-methylpyrrolidin-1-ium
CID 69399419
1-Ethyl-3,3-difluoropyrrolidine
CID 70209965
1-(1,1-Difluoroethyl)pyrrolidine
CID 91072011
(3,3-Difluoropyrrolidin-1-yl)methanethiol
CID 116991592
3,3-Difluoro-1-methylsulfanylpyrrolidine
CID 123776215
3,3-Difluoro-1,1-dimethylpyrrolidin-1-ium
CID 123836046

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpyrrolidine;methanethiol?
The IUPAC name of 3,3-difluoro-1-methylpyrrolidine;methanethiol (CID 172627989) is 3,3-difluoro-1-methylpyrrolidine;methanethiol.
What is the SMILES notation for 3,3-difluoro-1-methylpyrrolidine;methanethiol?
The canonical SMILES for 3,3-difluoro-1-methylpyrrolidine;methanethiol is CN1CCC(F)(F)C1.CS.
What is the InChIKey of 3,3-difluoro-1-methylpyrrolidine;methanethiol?
The InChIKey is WIBVAMSQDXZHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N.CH4S/c1-8-3-2-5(6,7)4-8;1-2/h2-4H2,1H3;2H,1H3.
What are the key properties of 3,3-difluoro-1-methylpyrrolidine;methanethiol?
3,3-difluoro-1-methylpyrrolidine;methanethiol has a molecular weight of 169.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpyrrolidine;methanethiol is sourced from PubChem (CID 172627989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).