O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate

C8H13F2NOS2 — CID 122533022

IUPACO-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1CCN(C)CC1(F)F
InChIInChI=1S/C8H13F2NOS2/c1-11-4-3-6(8(9,10)5-11)12-7(13)14-2/h6H,3-5H2,1-2H3
InChIKeyOMMKJLMDQYSFCA-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.99
Rot. Bonds1

About O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate

O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate (PubChem CID 122533022) has the molecular formula C8H13F2NOS2 and a molecular weight of 241.33 g/mol. Its IUPAC name is O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate
PubChem CID122533022
Molecular FormulaC8H13F2NOS2
Molecular Weight241.33 g/mol
Exact Mass241.04
IUPAC NameO-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1CCN(C)CC1(F)F
InChIInChI=1S/C8H13F2NOS2/c1-11-4-3-6(8(9,10)5-11)12-7(13)14-2/h6H,3-5H2,1-2H3
InChIKeyOMMKJLMDQYSFCA-UHFFFAOYSA-N
XLogP1.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate?
The IUPAC name of O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate (CID 122533022) is O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate?
The canonical SMILES for O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate is CSC(=S)OC1CCN(C)CC1(F)F.
What is the InChIKey of O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate?
The InChIKey is OMMKJLMDQYSFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS2/c1-11-4-3-6(8(9,10)5-11)12-7(13)14-2/h6H,3-5H2,1-2H3.
What are the key properties of O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate?
O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate has a molecular weight of 241.33 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,3-difluoro-1-methylpiperidin-4-yl) methylsulfanylmethanethioate is sourced from PubChem (CID 122533022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).