S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate

C20H34OS2 — CID 142809401

IUPACS-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate
SMILESCCC(C)C(=O)SCCSC12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H34OS2/c1-6-15(2)16(21)22-7-8-23-20-12-17(3)9-18(4,13-20)11-19(5,10-17)14-20/h15H,6-14H2,1-5H3
InChIKeyASTSKRRUHMRXFU-UHFFFAOYSA-N
MW354.63 g/mol
LogP6.16
Rot. Bonds6

About S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate

S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate (PubChem CID 142809401) has the molecular formula C20H34OS2 and a molecular weight of 354.63 g/mol. Its IUPAC name is S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate.

Molecular Properties

Compound NameS-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate
PubChem CID142809401
Molecular FormulaC20H34OS2
Molecular Weight354.63 g/mol
Exact Mass354.21
IUPAC NameS-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate
SMILESCCC(C)C(=O)SCCSC12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H34OS2/c1-6-15(2)16(21)22-7-8-23-20-12-17(3)9-18(4,13-20)11-19(5,10-17)14-20/h15H,6-14H2,1-5H3
InChIKeyASTSKRRUHMRXFU-UHFFFAOYSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-oxopent-4-enyl) 2-methylbutanethioate
CID 139751843
S-[2-(2-methylpropanoylsulfanyl)ethyl] 2-methyl-3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propanethioate
CID 23563954
S-propyl 4-methyl-3-methylidenehexanethioate
CID 146646991
bis(2-methylbutanoic acid);nickel
CID 170549792
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
1-(4-ethyl-1-bicyclo[2.2.1]heptanyl)-2-methylbutan-1-one
CID 142382393
2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one
CID 130457394
3-methyl-4-[(1R)-1,2,2-triethylcyclopropyl]butan-2-one
CID 143738791
1-(2,3-dimethylpent-1-enyl)-1-methylcyclopropane
CID 91455933
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
S-ethyl 2-methylpentanethioate
CID 13181359
2-methyl-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116569893

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate?
The IUPAC name of S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate (CID 142809401) is S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate.
What is the SMILES notation for S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate?
The canonical SMILES for S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate is CCC(C)C(=O)SCCSC12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate?
The InChIKey is ASTSKRRUHMRXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OS2/c1-6-15(2)16(21)22-7-8-23-20-12-17(3)9-18(4,13-20)11-19(5,10-17)14-20/h15H,6-14H2,1-5H3.
What are the key properties of S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate?
S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate has a molecular weight of 354.63 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3,5,7-trimethyl-1-adamantyl)sulfanyl]ethyl] 2-methylbutanethioate is sourced from PubChem (CID 142809401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).