2,2-difluoro-1-methyl-4-methylsulfanylpiperidine

C7H13F2NS — CID 167300781

IUPAC2,2-difluoro-1-methyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(C)C(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-10-4-3-6(11-2)5-7(10,8)9/h6H,3-5H2,1-2H3
InChIKeyGDBKAMNVYRNQFG-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.04
Rot. Bonds1

About 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine

2,2-difluoro-1-methyl-4-methylsulfanylpiperidine (PubChem CID 167300781) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name2,2-difluoro-1-methyl-4-methylsulfanylpiperidine
PubChem CID167300781
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name2,2-difluoro-1-methyl-4-methylsulfanylpiperidine
SMILESCSC1CCN(C)C(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-10-4-3-6(11-2)5-7(10,8)9/h6H,3-5H2,1-2H3
InChIKeyGDBKAMNVYRNQFG-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine?
The IUPAC name of 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine (CID 167300781) is 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine.
What is the SMILES notation for 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine?
The canonical SMILES for 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine is CSC1CCN(C)C(F)(F)C1.
What is the InChIKey of 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine?
The InChIKey is GDBKAMNVYRNQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-10-4-3-6(11-2)5-7(10,8)9/h6H,3-5H2,1-2H3.
What are the key properties of 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine?
2,2-difluoro-1-methyl-4-methylsulfanylpiperidine has a molecular weight of 181.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-methyl-4-methylsulfanylpiperidine is sourced from PubChem (CID 167300781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).