1-adamantylmethyl 2-phenylsulfanylacetate

C19H24O2S — CID 531730

IUPAC1-adamantylmethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24O2S/c20-18(12-22-17-4-2-1-3-5-17)21-13-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-13H2
InChIKeyOBBPJCYJLUECGQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.54
Rot. Bonds5

About 1-adamantylmethyl 2-phenylsulfanylacetate

1-adamantylmethyl 2-phenylsulfanylacetate (PubChem CID 531730) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-adamantylmethyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-phenylsulfanylacetate
PubChem CID531730
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name1-adamantylmethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24O2S/c20-18(12-22-17-4-2-1-3-5-17)21-13-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-13H2
InChIKeyOBBPJCYJLUECGQ-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
CID 164686680
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
(3-Hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 87192094
1-Adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium
CID 87196667
2,2-Difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
CID 87433778
1-Adamantylmethyl 2-[butyl(diphenyl)-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 140101332
1-Adamantylmethyl 2,2-difluoro-2-[methyl(diphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140101335
1-Adamantylmethyl 2-[dimethyl(phenyl)-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 140101337
1-Adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium
CID 157358369

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-phenylsulfanylacetate?
The IUPAC name of 1-adamantylmethyl 2-phenylsulfanylacetate (CID 531730) is 1-adamantylmethyl 2-phenylsulfanylacetate.
What is the SMILES notation for 1-adamantylmethyl 2-phenylsulfanylacetate?
The canonical SMILES for 1-adamantylmethyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-phenylsulfanylacetate?
The InChIKey is OBBPJCYJLUECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c20-18(12-22-17-4-2-1-3-5-17)21-13-19-9-14-6-15(10-19)8-16(7-14)11-19/h1-5,14-16H,6-13H2.
What are the key properties of 1-adamantylmethyl 2-phenylsulfanylacetate?
1-adamantylmethyl 2-phenylsulfanylacetate has a molecular weight of 316.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).