S-ethyl 2-oxocycloheptane-1-carbothioate

C10H16O2S — CID 12578581

IUPACS-ethyl 2-oxocycloheptane-1-carbothioate
SMILESCCSC(=O)C1CCCCCC1=O
InChIInChI=1S/C10H16O2S/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3
InChIKeyXBMYWIWDRQLOBJ-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.42
Rot. Bonds2

About S-ethyl 2-oxocycloheptane-1-carbothioate

S-ethyl 2-oxocycloheptane-1-carbothioate (PubChem CID 12578581) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is S-ethyl 2-oxocycloheptane-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-oxocycloheptane-1-carbothioate
PubChem CID12578581
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC NameS-ethyl 2-oxocycloheptane-1-carbothioate
SMILESCCSC(=O)C1CCCCCC1=O
InChIInChI=1S/C10H16O2S/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3
InChIKeyXBMYWIWDRQLOBJ-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.42
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-oxocycloheptane-1-carbothioate?
The IUPAC name of S-ethyl 2-oxocycloheptane-1-carbothioate (CID 12578581) is S-ethyl 2-oxocycloheptane-1-carbothioate.
What is the SMILES notation for S-ethyl 2-oxocycloheptane-1-carbothioate?
The canonical SMILES for S-ethyl 2-oxocycloheptane-1-carbothioate is CCSC(=O)C1CCCCCC1=O.
What is the InChIKey of S-ethyl 2-oxocycloheptane-1-carbothioate?
The InChIKey is XBMYWIWDRQLOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3.
What are the key properties of S-ethyl 2-oxocycloheptane-1-carbothioate?
S-ethyl 2-oxocycloheptane-1-carbothioate has a molecular weight of 200.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-oxocycloheptane-1-carbothioate is sourced from PubChem (CID 12578581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).