1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol

C12H24O9S — CID 24808560

IUPAC1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
SMILESO=S1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIInChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2
InChIKeyZCFDZGVJJBUOOF-UHFFFAOYSA-N
MW344.38 g/mol
LogP-4.58
Rot. Bonds

About 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol

1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol (PubChem CID 24808560) has the molecular formula C12H24O9S and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol.

Molecular Properties

Compound Name1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
PubChem CID24808560
Molecular FormulaC12H24O9S
Molecular Weight344.38 g/mol
Exact Mass344.11
IUPAC Name1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
SMILESO=S1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIInChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2
InChIKeyZCFDZGVJJBUOOF-UHFFFAOYSA-N
XLogP-4.58
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 5-4.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The IUPAC name of 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol (CID 24808560) is 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol.
What is the SMILES notation for 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The canonical SMILES for 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol is O=S1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1.
What is the InChIKey of 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The InChIKey is ZCFDZGVJJBUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2.
What are the key properties of 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol has a molecular weight of 344.38 g/mol, XLogP of -4.58, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol is sourced from PubChem (CID 24808560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).