S-ethyl cyclohexene-1-carbothioate

C9H14OS — CID 14545117

IUPACS-ethyl cyclohexene-1-carbothioate
SMILESCCSC(=O)C1=CCCCC1
InChIInChI=1S/C9H14OS/c1-2-11-9(10)8-6-4-3-5-7-8/h6H,2-5,7H2,1H3
InChIKeyATDDKYXCCFJJOV-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.77
Rot. Bonds2

About S-ethyl cyclohexene-1-carbothioate

S-ethyl cyclohexene-1-carbothioate (PubChem CID 14545117) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is S-ethyl cyclohexene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl cyclohexene-1-carbothioate
PubChem CID14545117
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC NameS-ethyl cyclohexene-1-carbothioate
SMILESCCSC(=O)C1=CCCCC1
InChIInChI=1S/C9H14OS/c1-2-11-9(10)8-6-4-3-5-7-8/h6H,2-5,7H2,1H3
InChIKeyATDDKYXCCFJJOV-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-ethyl cyclohexene-1-carbothioate 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-ethyl cyclohexene-1-carbothioate?
The IUPAC name of S-ethyl cyclohexene-1-carbothioate (CID 14545117) is S-ethyl cyclohexene-1-carbothioate.
What is the SMILES notation for S-ethyl cyclohexene-1-carbothioate?
The canonical SMILES for S-ethyl cyclohexene-1-carbothioate is CCSC(=O)C1=CCCCC1.
What is the InChIKey of S-ethyl cyclohexene-1-carbothioate?
The InChIKey is ATDDKYXCCFJJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-11-9(10)8-6-4-3-5-7-8/h6H,2-5,7H2,1H3.
What are the key properties of S-ethyl cyclohexene-1-carbothioate?
S-ethyl cyclohexene-1-carbothioate has a molecular weight of 170.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl cyclohexene-1-carbothioate is sourced from PubChem (CID 14545117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).