[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O3S — CID 171947736

IUPAC[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1C(F)F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O3S/c17-16(18)14-7-2-1-6-13(14)15(19)10-8-11-4-3-5-12(9-10)22(11,20)21/h1-2,6-7,10-12,16H,3-5,8-9H2
InChIKeyFBPIWUAIYPRGEE-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.55
Rot. Bonds3

About [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone

[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171947736) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171947736
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1C(F)F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H18F2O3S/c17-16(18)14-7-2-1-6-13(14)15(19)10-8-11-4-3-5-12(9-10)22(11,20)21/h1-2,6-7,10-12,16H,3-5,8-9H2
InChIKeyFBPIWUAIYPRGEE-UHFFFAOYSA-N
XLogP3.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171947736) is [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccccc1C(F)F)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is FBPIWUAIYPRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3S/c17-16(18)14-7-2-1-6-13(14)15(19)10-8-11-4-3-5-12(9-10)22(11,20)21/h1-2,6-7,10-12,16H,3-5,8-9H2.
What are the key properties of [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 328.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171947736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).