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

C9H14O4S — CID 58165428

IUPAC1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3C(O2)C1(C)OS3(=O)=O
InChIInChI=1S/C9H14O4S/c1-5-8(2)4-6-7(12-8)9(5,3)13-14(6,10)11/h5-7H,4H2,1-3H3
InChIKeyTXBGLGRXLFEJFJ-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.67
Rot. Bonds

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

1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58165428) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58165428
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3C(O2)C1(C)OS3(=O)=O
InChIInChI=1S/C9H14O4S/c1-5-8(2)4-6-7(12-8)9(5,3)13-14(6,10)11/h5-7H,4H2,1-3H3
InChIKeyTXBGLGRXLFEJFJ-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58165428) is 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2(C)CC3C(O2)C1(C)OS3(=O)=O.
What is the InChIKey of 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is TXBGLGRXLFEJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-5-8(2)4-6-7(12-8)9(5,3)13-14(6,10)11/h5-7H,4H2,1-3H3.
What are the key properties of 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 218.27 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).