5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21FO4S — CID 102573440

IUPAC5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2F)C(=O)O1
InChIInChI=1S/C18H21FO4S/c1-18(2)22-16(20)15(17(21)23-18)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVADGKEDFEUYKRZ-AAEUAGOBSA-N
MW352.43 g/mol
LogP3.93
Rot. Bonds3

About 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 102573440) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID102573440
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2F)C(=O)O1
InChIInChI=1S/C18H21FO4S/c1-18(2)22-16(20)15(17(21)23-18)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVADGKEDFEUYKRZ-AAEUAGOBSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

Dimethyl 2-[(3,5-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445370
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
2-(Phenylthio)cyclohexanemalonic acid
CID 129810222
Dimethyl 2-[(4-fluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521321
Dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521322
Dimethyl 2-[2-(4-fluorophenyl)sulfanyl-2-phenylethyl]propanedioate
CID 102499031
2,2-Dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
CID 14245804
2,2-Dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
CID 14245805
2,2-Dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione
CID 14245807
2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
CID 102573435
5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573436

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 102573440) is 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2F)C(=O)O1.
What is the InChIKey of 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VADGKEDFEUYKRZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-18(2)22-16(20)15(17(21)23-18)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 352.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102573440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).