4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide

C14H26O3S — CID 138519929

IUPAC4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide
SMILESCCC1CC2(C)C(C)CC(C)(OS1(=O)=O)C2(C)C
InChIInChI=1S/C14H26O3S/c1-7-11-9-13(5)10(2)8-14(6,12(13,3)4)17-18(11,15)16/h10-11H,7-9H2,1-6H3
InChIKeyNVTSMHDWELHZAF-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.35
Rot. Bonds1

About 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide

4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide (PubChem CID 138519929) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide.

Molecular Properties

Compound Name4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide
PubChem CID138519929
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide
SMILESCCC1CC2(C)C(C)CC(C)(OS1(=O)=O)C2(C)C
InChIInChI=1S/C14H26O3S/c1-7-11-9-13(5)10(2)8-14(6,12(13,3)4)17-18(11,15)16/h10-11H,7-9H2,1-6H3
InChIKeyNVTSMHDWELHZAF-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide?
The IUPAC name of 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide (CID 138519929) is 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide.
What is the SMILES notation for 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide?
The canonical SMILES for 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide is CCC1CC2(C)C(C)CC(C)(OS1(=O)=O)C2(C)C.
What is the InChIKey of 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide?
The InChIKey is NVTSMHDWELHZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-7-11-9-13(5)10(2)8-14(6,12(13,3)4)17-18(11,15)16/h10-11H,7-9H2,1-6H3.
What are the key properties of 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide?
4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide has a molecular weight of 274.43 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,6,7,9,9-pentamethyl-2-oxa-3λ6-thiabicyclo[4.2.1]nonane 3,3-dioxide is sourced from PubChem (CID 138519929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).