O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate

C10H13F6NO3S2 — CID 90131007

IUPACO-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate
SMILESCS(=O)(=O)N1CCC(C(=S)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F6NO3S2/c1-22(18,19)17-4-2-6(3-5-17)7(21)20-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3
InChIKeyADXRQFQYUXHWFF-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.50
Rot. Bonds3

About O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate

O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate (PubChem CID 90131007) has the molecular formula C10H13F6NO3S2 and a molecular weight of 373.34 g/mol. Its IUPAC name is O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate.

Molecular Properties

Compound NameO-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate
PubChem CID90131007
Molecular FormulaC10H13F6NO3S2
Molecular Weight373.34 g/mol
Exact Mass373.02
IUPAC NameO-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate
SMILESCS(=O)(=O)N1CCC(C(=S)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F6NO3S2/c1-22(18,19)17-4-2-6(3-5-17)7(21)20-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3
InChIKeyADXRQFQYUXHWFF-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.50
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-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate?
The IUPAC name of O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate (CID 90131007) is O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate.
What is the SMILES notation for O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate?
The canonical SMILES for O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate is CS(=O)(=O)N1CCC(C(=S)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate?
The InChIKey is ADXRQFQYUXHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO3S2/c1-22(18,19)17-4-2-6(3-5-17)7(21)20-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3.
What are the key properties of O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate?
O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate has a molecular weight of 373.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-methylsulfonylpiperidine-4-carbothioate is sourced from PubChem (CID 90131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).