S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate

C13H20OS — CID 54353870

IUPACS-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate
SMILESCC(=O)SCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H20OS/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyUHSIYAMDYRRMHK-RYUDHWBXSA-N
MW224.37 g/mol
LogP3.65
Rot. Bonds3

About S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate

S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate (PubChem CID 54353870) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate
PubChem CID54353870
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC NameS-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate
SMILESCC(=O)SCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H20OS/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyUHSIYAMDYRRMHK-RYUDHWBXSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate (CID 54353870) is S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate is CC(=O)SCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate?
The InChIKey is UHSIYAMDYRRMHK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20OS/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate?
S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate has a molecular weight of 224.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate is sourced from PubChem (CID 54353870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).