5,5,7-trimethyloxathiocane 2,2-dioxide

C9H18O3S — CID 134350155

IUPAC5,5,7-trimethyloxathiocane 2,2-dioxide
SMILESCC1COS(=O)(=O)CCC(C)(C)C1
InChIInChI=1S/C9H18O3S/c1-8-6-9(2,3)4-5-13(10,11)12-7-8/h8H,4-7H2,1-3H3
InChIKeyHGDNYCHBISADBA-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.79
Rot. Bonds

About 5,5,7-trimethyloxathiocane 2,2-dioxide

5,5,7-trimethyloxathiocane 2,2-dioxide (PubChem CID 134350155) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5,5,7-trimethyloxathiocane 2,2-dioxide.

Molecular Properties

Compound Name5,5,7-trimethyloxathiocane 2,2-dioxide
PubChem CID134350155
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name5,5,7-trimethyloxathiocane 2,2-dioxide
SMILESCC1COS(=O)(=O)CCC(C)(C)C1
InChIInChI=1S/C9H18O3S/c1-8-6-9(2,3)4-5-13(10,11)12-7-8/h8H,4-7H2,1-3H3
InChIKeyHGDNYCHBISADBA-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.79
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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Related Compounds

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ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
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7-oxa-8λ6-thiaspiro[4.5]decane 8,8-dioxide
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1,1,3-trimethyl-5-propan-2-ylcycloheptane
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3,5,5-trimethyl-1-propan-2-ylazepane
CID 58110206
2-(3,3-dimethylcyclopentyl)-4-methyl-1,2-thiazolidine 1,1-dioxide
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(5R)-1,1-difluoro-3,3,5-trimethylcyclohexane
CID 124582887
CID 174094547
CID 174094547
1-imino-4,4,6,6-tetramethylthiocane 1-oxide
CID 122692152
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CID 98113382

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyloxathiocane 2,2-dioxide?
The IUPAC name of 5,5,7-trimethyloxathiocane 2,2-dioxide (CID 134350155) is 5,5,7-trimethyloxathiocane 2,2-dioxide.
What is the SMILES notation for 5,5,7-trimethyloxathiocane 2,2-dioxide?
The canonical SMILES for 5,5,7-trimethyloxathiocane 2,2-dioxide is CC1COS(=O)(=O)CCC(C)(C)C1.
What is the InChIKey of 5,5,7-trimethyloxathiocane 2,2-dioxide?
The InChIKey is HGDNYCHBISADBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8-6-9(2,3)4-5-13(10,11)12-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 5,5,7-trimethyloxathiocane 2,2-dioxide?
5,5,7-trimethyloxathiocane 2,2-dioxide has a molecular weight of 206.31 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyloxathiocane 2,2-dioxide is sourced from PubChem (CID 134350155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).