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

C10H16O3S — CID 58165420

IUPAC1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2C3CC1(C)CC2(C)OS3(=O)=O
InChIInChI=1S/C10H16O3S/c1-6-8-7-4-9(6,2)5-10(8,3)13-14(7,11)12/h6-8H,4-5H2,1-3H3
InChIKeyNXMLRQFVHKHNIC-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.54
Rot. Bonds

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

1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58165420) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58165420
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2C3CC1(C)CC2(C)OS3(=O)=O
InChIInChI=1S/C10H16O3S/c1-6-8-7-4-9(6,2)5-10(8,3)13-14(7,11)12/h6-8H,4-5H2,1-3H3
InChIKeyNXMLRQFVHKHNIC-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.54
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 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58165420) is 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2C3CC1(C)CC2(C)OS3(=O)=O.
What is the InChIKey of 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is NXMLRQFVHKHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-6-8-7-4-9(6,2)5-10(8,3)13-14(7,11)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 216.30 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58165420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).