S-cyclohept-2-en-1-yl ethanethioate

C9H14OS — CID 12620959

IUPACS-cyclohept-2-en-1-yl ethanethioate
SMILESCC(=O)SC1C=CCCCC1
InChIInChI=1S/C9H14OS/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3,5,7H2,1H3
InChIKeyTXYPHYOYPVSHNN-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.76
Rot. Bonds1

About S-cyclohept-2-en-1-yl ethanethioate

S-cyclohept-2-en-1-yl ethanethioate (PubChem CID 12620959) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is S-cyclohept-2-en-1-yl ethanethioate.

Molecular Properties

Compound NameS-cyclohept-2-en-1-yl ethanethioate
PubChem CID12620959
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC NameS-cyclohept-2-en-1-yl ethanethioate
SMILESCC(=O)SC1C=CCCCC1
InChIInChI=1S/C9H14OS/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3,5,7H2,1H3
InChIKeyTXYPHYOYPVSHNN-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.76
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-cyclohept-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-cyclohept-2-en-1-yl ethanethioate?
The IUPAC name of S-cyclohept-2-en-1-yl ethanethioate (CID 12620959) is S-cyclohept-2-en-1-yl ethanethioate.
What is the SMILES notation for S-cyclohept-2-en-1-yl ethanethioate?
The canonical SMILES for S-cyclohept-2-en-1-yl ethanethioate is CC(=O)SC1C=CCCCC1.
What is the InChIKey of S-cyclohept-2-en-1-yl ethanethioate?
The InChIKey is TXYPHYOYPVSHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-8(10)11-9-6-4-2-3-5-7-9/h4,6,9H,2-3,5,7H2,1H3.
What are the key properties of S-cyclohept-2-en-1-yl ethanethioate?
S-cyclohept-2-en-1-yl ethanethioate has a molecular weight of 170.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohept-2-en-1-yl ethanethioate is sourced from PubChem (CID 12620959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).