1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C12H20O3S — CID 140655045

IUPAC1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3C(C)(C2C)C1(C)OS3(=O)=O
InChIInChI=1S/C12H20O3S/c1-7-10(3)6-9-11(7,4)12(5,8(10)2)15-16(9,13)14/h7-9H,6H2,1-5H3
InChIKeyPJJUVPZTPIBFPH-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.18
Rot. Bonds

About 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 140655045) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID140655045
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3C(C)(C2C)C1(C)OS3(=O)=O
InChIInChI=1S/C12H20O3S/c1-7-10(3)6-9-11(7,4)12(5,8(10)2)15-16(9,13)14/h7-9H,6H2,1-5H3
InChIKeyPJJUVPZTPIBFPH-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.18
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 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 140655045) is 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2(C)CC3C(C)(C2C)C1(C)OS3(=O)=O.
What is the InChIKey of 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is PJJUVPZTPIBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-7-10(3)6-9-11(7,4)12(5,8(10)2)15-16(9,13)14/h7-9H,6H2,1-5H3.
What are the key properties of 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 244.36 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 140655045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).