6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol

C9H13NO3S — CID 130604895

IUPAC6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol
SMILESCc1cc(C2(O)COCCOC2)sn1
InChIInChI=1S/C9H13NO3S/c1-7-4-8(14-10-7)9(11)5-12-2-3-13-6-9/h4,11H,2-3,5-6H2,1H3
InChIKeyCUSIHCXMCAJZAL-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.69
Rot. Bonds1

About 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol

6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol (PubChem CID 130604895) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol
PubChem CID130604895
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol
SMILESCc1cc(C2(O)COCCOC2)sn1
InChIInChI=1S/C9H13NO3S/c1-7-4-8(14-10-7)9(11)5-12-2-3-13-6-9/h4,11H,2-3,5-6H2,1H3
InChIKeyCUSIHCXMCAJZAL-UHFFFAOYSA-N
XLogP0.69
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Methyl-1,2-thiazol-5-yl)-(oxan-2-yl)methanol
CID 126985704
3-Methoxy-3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butan-2-ol
CID 126985729
3-(3-Methyl-1,2-thiazol-5-yl)oxolan-3-ol
CID 126985746
3-Ethoxy-1-(3-methyl-1,2-thiazol-5-yl)cyclobutan-1-ol
CID 127004477
2-Methyl-1-(3-methyl-1,2-thiazol-5-yl)propane-1,2-diol
CID 130604796
3-Methoxy-2-(3-methyl-1,2-thiazol-5-yl)butan-2-ol
CID 130604847
1-(3-Methyl-1,2-thiazol-5-yl)butane-1,2-diol
CID 130621249
3-Methoxy-1-(3-methyl-1,2-thiazol-5-yl)cyclobutan-1-ol
CID 130658254
1-Cyclopropyl-2-(3-methyl-1,2-thiazol-5-yl)ethane-1,2-diol
CID 130709272
2-Methoxy-2-methyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-ol
CID 130718278
6-(1,2-Thiazol-5-yl)-1,4-dioxepan-6-ol
CID 130840884
2-Methoxy-1-(3-methyl-1,2-thiazol-5-yl)propan-1-ol
CID 130906085

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol?
The IUPAC name of 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol (CID 130604895) is 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol?
The canonical SMILES for 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol is Cc1cc(C2(O)COCCOC2)sn1.
What is the InChIKey of 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol?
The InChIKey is CUSIHCXMCAJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-4-8(14-10-7)9(11)5-12-2-3-13-6-9/h4,11H,2-3,5-6H2,1H3.
What are the key properties of 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol?
6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol has a molecular weight of 215.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,2-thiazol-5-yl)-1,4-dioxepan-6-ol is sourced from PubChem (CID 130604895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).