5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide

C14H24O3S — CID 19990650

IUPAC5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide
SMILESC#CCCCCC1OCC(C(C)(C)C)CS1(=O)=O
InChIInChI=1S/C14H24O3S/c1-5-6-7-8-9-13-17-10-12(14(2,3)4)11-18(13,15)16/h1,12-13H,6-11H2,2-4H3
InChIKeyVNMGCBUACGMEFW-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.61
Rot. Bonds4

About 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide

5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide (PubChem CID 19990650) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide.

Molecular Properties

Compound Name5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide
PubChem CID19990650
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide
SMILESC#CCCCCC1OCC(C(C)(C)C)CS1(=O)=O
InChIInChI=1S/C14H24O3S/c1-5-6-7-8-9-13-17-10-12(14(2,3)4)11-18(13,15)16/h1,12-13H,6-11H2,2-4H3
InChIKeyVNMGCBUACGMEFW-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide?
The IUPAC name of 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide (CID 19990650) is 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide.
What is the SMILES notation for 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide?
The canonical SMILES for 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide is C#CCCCCC1OCC(C(C)(C)C)CS1(=O)=O.
What is the InChIKey of 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide?
The InChIKey is VNMGCBUACGMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-5-6-7-8-9-13-17-10-12(14(2,3)4)11-18(13,15)16/h1,12-13H,6-11H2,2-4H3.
What are the key properties of 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide?
5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide has a molecular weight of 272.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hex-5-ynyl-1,3-oxathiane 3,3-dioxide is sourced from PubChem (CID 19990650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).