(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate

C21H27O5S- — CID 59440584

IUPAC(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate
SMILESCC(C)(SOO[O-])C(=O)OCC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H28O5S/c1-19(2,27-26-25-23)18(22)24-14-20-9-15-8-16(10-20)12-21(11-15,13-20)17-6-4-3-5-7-17/h3-7,15-16,23H,8-14H2,1-2H3/p-1
InChIKeyIHAIQSSBVPTMIE-UHFFFAOYSA-M
MW391.51 g/mol
LogP3.72
Rot. Bonds7

About (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate

(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate (PubChem CID 59440584) has the molecular formula C21H27O5S- and a molecular weight of 391.51 g/mol. Its IUPAC name is (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate
PubChem CID59440584
Molecular FormulaC21H27O5S-
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate
SMILESCC(C)(SOO[O-])C(=O)OCC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H28O5S/c1-19(2,27-26-25-23)18(22)24-14-20-9-15-8-16(10-20)12-21(11-15,13-20)17-6-4-3-5-7-17/h3-7,15-16,23H,8-14H2,1-2H3/p-1
InChIKeyIHAIQSSBVPTMIE-UHFFFAOYSA-M
XLogP3.72
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
CID 164686680
[3-(4-Ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760078
[3-(4-Ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760079
[3-(4-Butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760094
[3-(4-Butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760095
[3-(4-Propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760124
[3-(4-Propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760125
[3-(4-Propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760138
[3-(4-Propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760139
[3-(4-Tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760306
[3-(4-Tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760307
[3-(10-Methylanthracen-9-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760367

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate (CID 59440584) is (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate is CC(C)(SOO[O-])C(=O)OCC12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate?
The InChIKey is IHAIQSSBVPTMIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O5S/c1-19(2,27-26-25-23)18(22)24-14-20-9-15-8-16(10-20)12-21(11-15,13-20)17-6-4-3-5-7-17/h3-7,15-16,23H,8-14H2,1-2H3/p-1.
What are the key properties of (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate?
(3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate has a molecular weight of 391.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-adamantyl)methyl 2-methyl-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 59440584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).