9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

C14H20O2S — CID 10377540

IUPAC9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESCC1(C)CCC2C3(C)C(=CS2(=O)=O)CCC=C13
InChIInChI=1S/C14H20O2S/c1-13(2)8-7-12-14(3)10(9-17(12,15)16)5-4-6-11(13)14/h6,9,12H,4-5,7-8H2,1-3H3
InChIKeyDMSWTXUPIVVSGO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.21
Rot. Bonds

About 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (PubChem CID 10377540) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.

Molecular Properties

Compound Name9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
PubChem CID10377540
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESCC1(C)CCC2C3(C)C(=CS2(=O)=O)CCC=C13
InChIInChI=1S/C14H20O2S/c1-13(2)8-7-12-14(3)10(9-17(12,15)16)5-4-6-11(13)14/h6,9,12H,4-5,7-8H2,1-3H3
InChIKeyDMSWTXUPIVVSGO-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The IUPAC name of 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (CID 10377540) is 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.
What is the SMILES notation for 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The canonical SMILES for 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is CC1(C)CCC2C3(C)C(=CS2(=O)=O)CCC=C13.
What is the InChIKey of 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The InChIKey is DMSWTXUPIVVSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-13(2)8-7-12-14(3)10(9-17(12,15)16)5-4-6-11(13)14/h6,9,12H,4-5,7-8H2,1-3H3.
What are the key properties of 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide has a molecular weight of 252.38 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,12-trimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is sourced from PubChem (CID 10377540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).