1-oxa-2λ6-thiacycloundecane 2,2-dioxide

C9H18O3S — CID 140634565

IUPAC1-oxa-2λ6-thiacycloundecane 2,2-dioxide
SMILESO=S1(=O)CCCCCCCCCO1
InChIInChI=1S/C9H18O3S/c10-13(11)9-7-5-3-1-2-4-6-8-12-13/h1-9H2
InChIKeyAAEZPGCBHGMKLH-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.08
Rot. Bonds

About 1-oxa-2λ6-thiacycloundecane 2,2-dioxide

1-oxa-2λ6-thiacycloundecane 2,2-dioxide (PubChem CID 140634565) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-oxa-2λ6-thiacycloundecane 2,2-dioxide.

Molecular Properties

Compound Name1-oxa-2λ6-thiacycloundecane 2,2-dioxide
PubChem CID140634565
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name1-oxa-2λ6-thiacycloundecane 2,2-dioxide
SMILESO=S1(=O)CCCCCCCCCO1
InChIInChI=1S/C9H18O3S/c10-13(11)9-7-5-3-1-2-4-6-8-12-13/h1-9H2
InChIKeyAAEZPGCBHGMKLH-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
4-deuteriooxathiane 2,2-dioxide
CID 175841659
1,3,2,4-dioxadithiecane 2,2-dioxide
CID 169086256
methyl butane-1-sulfonate;oxathiolane 2,2-dioxide
CID 162195351
CID 146855356
CID 146855356
6-fluorooxathiepane 2,2-dioxide
CID 89251329
7-oxa-8λ6-thiaspiro[4.5]decane 8,8-dioxide
CID 166880650
3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
CID 175532394
4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide
CID 157115907
ethane;thiepane 1,1-dioxide
CID 91582088
ethane;thiane 1,1-dioxide;thiolane 1,1-dioxide
CID 162069522
ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide
CID 158000928

Frequently Asked Questions

What is the IUPAC name of 1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The IUPAC name of 1-oxa-2λ6-thiacycloundecane 2,2-dioxide (CID 140634565) is 1-oxa-2λ6-thiacycloundecane 2,2-dioxide.
What is the SMILES notation for 1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The canonical SMILES for 1-oxa-2λ6-thiacycloundecane 2,2-dioxide is O=S1(=O)CCCCCCCCCO1.
What is the InChIKey of 1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The InChIKey is AAEZPGCBHGMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c10-13(11)9-7-5-3-1-2-4-6-8-12-13/h1-9H2.
What are the key properties of 1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
1-oxa-2λ6-thiacycloundecane 2,2-dioxide has a molecular weight of 206.31 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-2λ6-thiacycloundecane 2,2-dioxide is sourced from PubChem (CID 140634565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).