ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone

C13H22F2OS2 — CID 158020784

IUPACethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone
SMILESCC.CC(=O)c1ccccc1.[18F]CCS.[18F]CS
InChIInChI=1S/C8H8O.C2H5FS.C2H6.CH3FS/c1-7(9)8-5-3-2-4-6-8;3-1-2-4;1-2;2-1-3/h2-6H,1H3;4H,1-2H2;1-2H3;3H,1H2/i;3-1;;2-1
InChIKeyFGAOZIFWABRBDK-GNSWHRCDSA-N
MW294.45 g/mol
LogP4.64
Rot. Bonds2

About ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone

ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone (PubChem CID 158020784) has the molecular formula C13H22F2OS2 and a molecular weight of 294.45 g/mol. Its IUPAC name is ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone.

Molecular Properties

Compound Nameethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone
PubChem CID158020784
Molecular FormulaC13H22F2OS2
Molecular Weight294.45 g/mol
Exact Mass294.11
IUPAC Nameethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone
SMILESCC.CC(=O)c1ccccc1.[18F]CCS.[18F]CS
InChIInChI=1S/C8H8O.C2H5FS.C2H6.CH3FS/c1-7(9)8-5-3-2-4-6-8;3-1-2-4;1-2;2-1-3/h2-6H,1H3;4H,1-2H2;1-2H3;3H,1H2/i;3-1;;2-1
InChIKeyFGAOZIFWABRBDK-GNSWHRCDSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoroacetic acid;1-phenylethanone
CID 174359405
ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
benzoic acid;ethanamine;ethane;bis(1-phenylethanone)
CID 161498622
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741

Frequently Asked Questions

What is the IUPAC name of ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone?
The IUPAC name of ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone (CID 158020784) is ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone.
What is the SMILES notation for ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone?
The canonical SMILES for ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone is CC.CC(=O)c1ccccc1.[18F]CCS.[18F]CS.
What is the InChIKey of ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone?
The InChIKey is FGAOZIFWABRBDK-GNSWHRCDSA-N. The full InChI is InChI=1S/C8H8O.C2H5FS.C2H6.CH3FS/c1-7(9)8-5-3-2-4-6-8;3-1-2-4;1-2;2-1-3/h2-6H,1H3;4H,1-2H2;1-2H3;3H,1H2/i;3-1;;2-1.
What are the key properties of ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone?
ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone has a molecular weight of 294.45 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone is sourced from PubChem (CID 158020784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).