1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol

C8H14O4S — CID 155470805

IUPAC1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol
SMILESCC12CSC(C)(O1)C(O)C(O)C2O
InChIInChI=1S/C8H14O4S/c1-7-3-13-8(2,12-7)6(11)4(9)5(7)10/h4-6,9-11H,3H2,1-2H3
InChIKeyCHAGPKCFANIRMA-UHFFFAOYSA-N
MW206.26 g/mol
LogP-0.68
Rot. Bonds

About 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol

1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 155470805) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID155470805
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol
SMILESCC12CSC(C)(O1)C(O)C(O)C2O
InChIInChI=1S/C8H14O4S/c1-7-3-13-8(2,12-7)6(11)4(9)5(7)10/h4-6,9-11H,3H2,1-2H3
InChIKeyCHAGPKCFANIRMA-UHFFFAOYSA-N
XLogP-0.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol (CID 155470805) is 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol is CC12CSC(C)(O1)C(O)C(O)C2O.
What is the InChIKey of 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is CHAGPKCFANIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7-3-13-8(2,12-7)6(11)4(9)5(7)10/h4-6,9-11H,3H2,1-2H3.
What are the key properties of 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol?
1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 206.26 g/mol, XLogP of -0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-8-oxa-6-thiabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 155470805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).