2-(1-adamantyl)ethyl 2-phenylsulfanylacetate

C20H26O2S — CID 531731

IUPAC2-(1-adamantyl)ethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O2S/c21-19(14-23-18-4-2-1-3-5-18)22-7-6-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2
InChIKeyMVJMRHGNZUBBPJ-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.93
Rot. Bonds6

About 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate

2-(1-adamantyl)ethyl 2-phenylsulfanylacetate (PubChem CID 531731) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2-phenylsulfanylacetate
PubChem CID531731
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name2-(1-adamantyl)ethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O2S/c21-19(14-23-18-4-2-1-3-5-18)22-7-6-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2
InChIKeyMVJMRHGNZUBBPJ-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
CID 164686680
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
(3-Hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;triphenylsulfanium
CID 87193953
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
1-Adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 157422845

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate?
The IUPAC name of 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate (CID 531731) is 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate?
The InChIKey is MVJMRHGNZUBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c21-19(14-23-18-4-2-1-3-5-18)22-7-6-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2.
What are the key properties of 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate?
2-(1-adamantyl)ethyl 2-phenylsulfanylacetate has a molecular weight of 330.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).