S-[(1S)-cyclohex-2-en-1-yl] ethanethioate

C8H12OS — CID 11389519

IUPACS-[(1S)-cyclohex-2-en-1-yl] ethanethioate
SMILESCC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C8H12OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/t8-/m1/s1
InChIKeyBCKLKZGTKLTSGZ-MRVPVSSYSA-N
MW156.25 g/mol
LogP2.37
Rot. Bonds1

About S-[(1S)-cyclohex-2-en-1-yl] ethanethioate

S-[(1S)-cyclohex-2-en-1-yl] ethanethioate (PubChem CID 11389519) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is S-[(1S)-cyclohex-2-en-1-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1S)-cyclohex-2-en-1-yl] ethanethioate
PubChem CID11389519
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC NameS-[(1S)-cyclohex-2-en-1-yl] ethanethioate
SMILESCC(=O)S[C@@H]1C=CCCC1
InChIInChI=1S/C8H12OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/t8-/m1/s1
InChIKeyBCKLKZGTKLTSGZ-MRVPVSSYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.37
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'}

Analyze S-[(1S)-cyclohex-2-en-1-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-cyclohex-2-en-1-yl] ethanethioate?
The IUPAC name of S-[(1S)-cyclohex-2-en-1-yl] ethanethioate (CID 11389519) is S-[(1S)-cyclohex-2-en-1-yl] ethanethioate.
What is the SMILES notation for S-[(1S)-cyclohex-2-en-1-yl] ethanethioate?
The canonical SMILES for S-[(1S)-cyclohex-2-en-1-yl] ethanethioate is CC(=O)S[C@@H]1C=CCCC1.
What is the InChIKey of S-[(1S)-cyclohex-2-en-1-yl] ethanethioate?
The InChIKey is BCKLKZGTKLTSGZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/t8-/m1/s1.
What are the key properties of S-[(1S)-cyclohex-2-en-1-yl] ethanethioate?
S-[(1S)-cyclohex-2-en-1-yl] ethanethioate has a molecular weight of 156.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-cyclohex-2-en-1-yl] ethanethioate is sourced from PubChem (CID 11389519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).