tert-butyl 2-oxothiane-3-carboxylate

C10H16O3S — CID 175897368

IUPACtert-butyl 2-oxothiane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCSC1=O
InChIInChI=1S/C10H16O3S/c1-10(2,3)13-8(11)7-5-4-6-14-9(7)12/h7H,4-6H2,1-3H3
InChIKeyBXYYTQWSSRDOIF-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl 2-oxothiane-3-carboxylate

tert-butyl 2-oxothiane-3-carboxylate (PubChem CID 175897368) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is tert-butyl 2-oxothiane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxothiane-3-carboxylate
PubChem CID175897368
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nametert-butyl 2-oxothiane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCSC1=O
InChIInChI=1S/C10H16O3S/c1-10(2,3)13-8(11)7-5-4-6-14-9(7)12/h7H,4-6H2,1-3H3
InChIKeyBXYYTQWSSRDOIF-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 2-oxothiane-3-carboxylate?
The IUPAC name of tert-butyl 2-oxothiane-3-carboxylate (CID 175897368) is tert-butyl 2-oxothiane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxothiane-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxothiane-3-carboxylate is CC(C)(C)OC(=O)C1CCCSC1=O.
What is the InChIKey of tert-butyl 2-oxothiane-3-carboxylate?
The InChIKey is BXYYTQWSSRDOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-10(2,3)13-8(11)7-5-4-6-14-9(7)12/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-oxothiane-3-carboxylate?
tert-butyl 2-oxothiane-3-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxothiane-3-carboxylate is sourced from PubChem (CID 175897368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).