S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate

C12H20O3S2 — CID 15880873

IUPACS-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate
SMILESCCOC1CSC(C(=O)SC(C)(C)C)=C(C)O1
InChIInChI=1S/C12H20O3S2/c1-6-14-9-7-16-10(8(2)15-9)11(13)17-12(3,4)5/h9H,6-7H2,1-5H3
InChIKeyNLUZTWOSRRNBBD-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.40
Rot. Bonds3

About S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate

S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate (PubChem CID 15880873) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate
PubChem CID15880873
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC NameS-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate
SMILESCCOC1CSC(C(=O)SC(C)(C)C)=C(C)O1
InChIInChI=1S/C12H20O3S2/c1-6-14-9-7-16-10(8(2)15-9)11(13)17-12(3,4)5/h9H,6-7H2,1-5H3
InChIKeyNLUZTWOSRRNBBD-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate?
The IUPAC name of S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate (CID 15880873) is S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate.
What is the SMILES notation for S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate?
The canonical SMILES for S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate is CCOC1CSC(C(=O)SC(C)(C)C)=C(C)O1.
What is the InChIKey of S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate?
The InChIKey is NLUZTWOSRRNBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-6-14-9-7-16-10(8(2)15-9)11(13)17-12(3,4)5/h9H,6-7H2,1-5H3.
What are the key properties of S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate?
S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate has a molecular weight of 276.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioate is sourced from PubChem (CID 15880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).