13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol

C12H22O5S — CID 13013139

IUPAC13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol
SMILESO=S1C2CCC1C(O)CCC(O)C(O)CCC2O
InChIInChI=1S/C12H22O5S/c13-7-1-3-9(15)11-5-6-12(18(11)17)10(16)4-2-8(7)14/h7-16H,1-6H2
InChIKeyJVCMWVSILSNTCW-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.72
Rot. Bonds

About 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol

13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol (PubChem CID 13013139) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol.

Molecular Properties

Compound Name13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol
PubChem CID13013139
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol
SMILESO=S1C2CCC1C(O)CCC(O)C(O)CCC2O
InChIInChI=1S/C12H22O5S/c13-7-1-3-9(15)11-5-6-12(18(11)17)10(16)4-2-8(7)14/h7-16H,1-6H2
InChIKeyJVCMWVSILSNTCW-UHFFFAOYSA-N
XLogP-0.72
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol?
The IUPAC name of 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol (CID 13013139) is 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol.
What is the SMILES notation for 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol?
The canonical SMILES for 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol is O=S1C2CCC1C(O)CCC(O)C(O)CCC2O.
What is the InChIKey of 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol?
The InChIKey is JVCMWVSILSNTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c13-7-1-3-9(15)11-5-6-12(18(11)17)10(16)4-2-8(7)14/h7-16H,1-6H2.
What are the key properties of 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol?
13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol has a molecular weight of 278.37 g/mol, XLogP of -0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-13lambda4-thiabicyclo[8.2.1]tridecane-2,5,6,9-tetrol is sourced from PubChem (CID 13013139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).