2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione

C19H26O4S — CID 14245807

IUPAC2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H26O4S/c1-4-5-6-10-13-15(24-14-11-8-7-9-12-14)16-17(20)22-19(2,3)23-18(16)21/h7-9,11-12,15-16H,4-6,10,13H2,1-3H3
InChIKeyMGBOQQSBMQHQNH-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.57
Rot. Bonds8

About 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione (PubChem CID 14245807) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione
PubChem CID14245807
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H26O4S/c1-4-5-6-10-13-15(24-14-11-8-7-9-12-14)16-17(20)22-19(2,3)23-18(16)21/h7-9,11-12,15-16H,4-6,10,13H2,1-3H3
InChIKeyMGBOQQSBMQHQNH-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-thienylmethyl)-
CID 10955679
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
diethyl 2-[(R)-acetylsulfanyl(phenyl)methyl]propanedioate
CID 176425903
Dimethyl 2-[2-(4-fluorophenyl)sulfanyl-2-phenylethyl]propanedioate
CID 102499031
Methyl 2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
CID 326672
Ethyl 1-ethyl-2-oxo-3-(phenylsulfanyl)cyclohexane-1-carboxylate
CID 13162942
2,2-Dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 14245803

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione (CID 14245807) is 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione is CCCCCCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione?
The InChIKey is MGBOQQSBMQHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-4-5-6-10-13-15(24-14-11-8-7-9-12-14)16-17(20)22-19(2,3)23-18(16)21/h7-9,11-12,15-16H,4-6,10,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione has a molecular weight of 350.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).