2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide

C8H12O3S — CID 89310067

IUPAC2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide
SMILESCC1C2CC3C(O2)C1(C)OS3=O
InChIInChI=1S/C8H12O3S/c1-4-5-3-6-7(10-5)8(4,2)11-12(6)9/h4-7H,3H2,1-2H3
InChIKeyIOSNHPGCFHPFEW-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.61
Rot. Bonds

About 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide

2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide (PubChem CID 89310067) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide.

Molecular Properties

Compound Name2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide
PubChem CID89310067
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide
SMILESCC1C2CC3C(O2)C1(C)OS3=O
InChIInChI=1S/C8H12O3S/c1-4-5-3-6-7(10-5)8(4,2)11-12(6)9/h4-7H,3H2,1-2H3
InChIKeyIOSNHPGCFHPFEW-UHFFFAOYSA-N
XLogP0.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide?
The IUPAC name of 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide (CID 89310067) is 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide.
What is the SMILES notation for 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide?
The canonical SMILES for 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide is CC1C2CC3C(O2)C1(C)OS3=O.
What is the InChIKey of 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide?
The InChIKey is IOSNHPGCFHPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-5-3-6-7(10-5)8(4,2)11-12(6)9/h4-7H,3H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide?
2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide has a molecular weight of 188.25 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4,8-dioxa-5λ4-thiatricyclo[4.2.1.03,7]nonane 5-oxide is sourced from PubChem (CID 89310067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).