S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate

C12H20O2S — CID 15775309

IUPACS-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyAMXPURQVAMENCC-PSASIEDQSA-N
MW228.36 g/mol
LogP3.05
Rot. Bonds2

About S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate

S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate (PubChem CID 15775309) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
PubChem CID15775309
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC NameS-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyAMXPURQVAMENCC-PSASIEDQSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate?
The IUPAC name of S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate (CID 15775309) is S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate?
The canonical SMILES for S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate is CC(=O)SC(C)(C)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate?
The InChIKey is AMXPURQVAMENCC-PSASIEDQSA-N. The full InChI is InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate?
S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate has a molecular weight of 228.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate is sourced from PubChem (CID 15775309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).