S-ethyl cyclohexa-2,4-diene-1-carbothioate

C9H12OS — CID 146167775

IUPACS-ethyl cyclohexa-2,4-diene-1-carbothioate
SMILESCCSC(=O)C1C=CC=CC1
InChIInChI=1S/C9H12OS/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyZPWWAWIEXMVNCM-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.40
Rot. Bonds2

About S-ethyl cyclohexa-2,4-diene-1-carbothioate

S-ethyl cyclohexa-2,4-diene-1-carbothioate (PubChem CID 146167775) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is S-ethyl cyclohexa-2,4-diene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl cyclohexa-2,4-diene-1-carbothioate
PubChem CID146167775
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC NameS-ethyl cyclohexa-2,4-diene-1-carbothioate
SMILESCCSC(=O)C1C=CC=CC1
InChIInChI=1S/C9H12OS/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyZPWWAWIEXMVNCM-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.40
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-ethyl cyclohexa-2,4-diene-1-carbothioate?
The IUPAC name of S-ethyl cyclohexa-2,4-diene-1-carbothioate (CID 146167775) is S-ethyl cyclohexa-2,4-diene-1-carbothioate.
What is the SMILES notation for S-ethyl cyclohexa-2,4-diene-1-carbothioate?
The canonical SMILES for S-ethyl cyclohexa-2,4-diene-1-carbothioate is CCSC(=O)C1C=CC=CC1.
What is the InChIKey of S-ethyl cyclohexa-2,4-diene-1-carbothioate?
The InChIKey is ZPWWAWIEXMVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3.
What are the key properties of S-ethyl cyclohexa-2,4-diene-1-carbothioate?
S-ethyl cyclohexa-2,4-diene-1-carbothioate has a molecular weight of 168.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl cyclohexa-2,4-diene-1-carbothioate is sourced from PubChem (CID 146167775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).