7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide

C10H14O3S — CID 147711106

IUPAC7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
SMILESCC1C=CC2OCCS(=O)(=O)C2C=C1
InChIInChI=1S/C10H14O3S/c1-8-2-4-9-10(5-3-8)14(11,12)7-6-13-9/h2-5,8-10H,6-7H2,1H3
InChIKeyGUSLXIAUVZSJEC-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.93
Rot. Bonds

About 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide

7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide (PubChem CID 147711106) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide.

Molecular Properties

Compound Name7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
PubChem CID147711106
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
SMILESCC1C=CC2OCCS(=O)(=O)C2C=C1
InChIInChI=1S/C10H14O3S/c1-8-2-4-9-10(5-3-8)14(11,12)7-6-13-9/h2-5,8-10H,6-7H2,1H3
InChIKeyGUSLXIAUVZSJEC-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
CID 129214823
4a,5a,9a,10a-Tetrahydrophenoxathiine 10,10-dioxide
CID 139805333
1-(Methylsulfonylmethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141240678
7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
CID 148823093
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
CID 101439978
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
CID 101439979
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
CID 102217976

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide?
The IUPAC name of 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide (CID 147711106) is 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide.
What is the SMILES notation for 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide?
The canonical SMILES for 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide is CC1C=CC2OCCS(=O)(=O)C2C=C1.
What is the InChIKey of 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide?
The InChIKey is GUSLXIAUVZSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-8-2-4-9-10(5-3-8)14(11,12)7-6-13-9/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide?
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide has a molecular weight of 214.29 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide is sourced from PubChem (CID 147711106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).