S-cyclohexa-1,5-dien-1-yl ethanethioate

C8H10OS — CID 118912702

IUPACS-cyclohexa-1,5-dien-1-yl ethanethioate
SMILESCC(=O)SC1=CCCC=C1
InChIInChI=1S/C8H10OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5-6H,2,4H2,1H3
InChIKeyDVYDVJXEWLUIJW-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.50
Rot. Bonds1

About S-cyclohexa-1,5-dien-1-yl ethanethioate

S-cyclohexa-1,5-dien-1-yl ethanethioate (PubChem CID 118912702) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is S-cyclohexa-1,5-dien-1-yl ethanethioate.

Molecular Properties

Compound NameS-cyclohexa-1,5-dien-1-yl ethanethioate
PubChem CID118912702
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC NameS-cyclohexa-1,5-dien-1-yl ethanethioate
SMILESCC(=O)SC1=CCCC=C1
InChIInChI=1S/C8H10OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5-6H,2,4H2,1H3
InChIKeyDVYDVJXEWLUIJW-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohexa-1,5-dien-1-yl ethanethioate?
The IUPAC name of S-cyclohexa-1,5-dien-1-yl ethanethioate (CID 118912702) is S-cyclohexa-1,5-dien-1-yl ethanethioate.
What is the SMILES notation for S-cyclohexa-1,5-dien-1-yl ethanethioate?
The canonical SMILES for S-cyclohexa-1,5-dien-1-yl ethanethioate is CC(=O)SC1=CCCC=C1.
What is the InChIKey of S-cyclohexa-1,5-dien-1-yl ethanethioate?
The InChIKey is DVYDVJXEWLUIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-7(9)10-8-5-3-2-4-6-8/h3,5-6H,2,4H2,1H3.
What are the key properties of S-cyclohexa-1,5-dien-1-yl ethanethioate?
S-cyclohexa-1,5-dien-1-yl ethanethioate has a molecular weight of 154.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexa-1,5-dien-1-yl ethanethioate is sourced from PubChem (CID 118912702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).