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

C18H21BrO4S — CID 102573436

IUPAC5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2Br)C(=O)O1
InChIInChI=1S/C18H21BrO4S/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
InChIKeyGFSHADWTMNNQIZ-AAEUAGOBSA-N
MW413.33 g/mol
LogP4.55
Rot. Bonds3

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

5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 102573436) has the molecular formula C18H21BrO4S and a molecular weight of 413.33 g/mol. Its IUPAC name is 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID102573436
Molecular FormulaC18H21BrO4S
Molecular Weight413.33 g/mol
Exact Mass412.03
IUPAC Name5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2Br)C(=O)O1
InChIInChI=1S/C18H21BrO4S/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
InChIKeyGFSHADWTMNNQIZ-AAEUAGOBSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.55
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-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
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
(2R,5R,6R)-5-[(1R)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10528617
(2R,5R,6R)-5-[(1S)-1-(2-bromophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10600690
(2R,5R,6R)-5-[(R)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10718572
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914
2,2-Dimethyl-5-[phenyl(phenylsulfanyl)methyl]-1,3-dioxane-4,6-dione
CID 14245808
2,2-Dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione
CID 25213165
(2R,5R,6R)-5-[(R)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 102250241
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 102250242
Dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate
CID 102499030

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 102573436) is 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2Br)C(=O)O1.
What is the InChIKey of 5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GFSHADWTMNNQIZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H21BrO4S/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-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 413.33 g/mol, XLogP of 4.55, 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-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102573436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).