S-ethyl 2-oxocyclohexane-1-carbothioate

C9H14O2S — CID 12503048

IUPACS-ethyl 2-oxocyclohexane-1-carbothioate
SMILESCCSC(=O)C1CCCCC1=O
InChIInChI=1S/C9H14O2S/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
InChIKeyVEPRQQBERCCWRX-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.03
Rot. Bonds2

About S-ethyl 2-oxocyclohexane-1-carbothioate

S-ethyl 2-oxocyclohexane-1-carbothioate (PubChem CID 12503048) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is S-ethyl 2-oxocyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-oxocyclohexane-1-carbothioate
PubChem CID12503048
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC NameS-ethyl 2-oxocyclohexane-1-carbothioate
SMILESCCSC(=O)C1CCCCC1=O
InChIInChI=1S/C9H14O2S/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
InChIKeyVEPRQQBERCCWRX-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-oxocyclohexane-1-carbothioate?
The IUPAC name of S-ethyl 2-oxocyclohexane-1-carbothioate (CID 12503048) is S-ethyl 2-oxocyclohexane-1-carbothioate.
What is the SMILES notation for S-ethyl 2-oxocyclohexane-1-carbothioate?
The canonical SMILES for S-ethyl 2-oxocyclohexane-1-carbothioate is CCSC(=O)C1CCCCC1=O.
What is the InChIKey of S-ethyl 2-oxocyclohexane-1-carbothioate?
The InChIKey is VEPRQQBERCCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3.
What are the key properties of S-ethyl 2-oxocyclohexane-1-carbothioate?
S-ethyl 2-oxocyclohexane-1-carbothioate has a molecular weight of 186.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-oxocyclohexane-1-carbothioate is sourced from PubChem (CID 12503048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).