3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide

C13H16O4S — CID 164597223

IUPAC3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCCC1=C(CC)c2cc(OC)ccc2S(=O)(=O)O1
InChIInChI=1S/C13H16O4S/c1-4-10-11-8-9(16-3)6-7-13(11)18(14,15)17-12(10)5-2/h6-8H,4-5H2,1-3H3
InChIKeyDDMXQJQIFNNAMO-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.95
Rot. Bonds3

About 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide

3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide (PubChem CID 164597223) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide.

Molecular Properties

Compound Name3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide
PubChem CID164597223
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCCC1=C(CC)c2cc(OC)ccc2S(=O)(=O)O1
InChIInChI=1S/C13H16O4S/c1-4-10-11-8-9(16-3)6-7-13(11)18(14,15)17-12(10)5-2/h6-8H,4-5H2,1-3H3
InChIKeyDDMXQJQIFNNAMO-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 156900796
2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
CID 19873115
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64661442
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
CID 117120915
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
2-ethyl-6-methoxynaphthalene-1,4-dione
CID 19872659
6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide
CID 3119766
1,2-dibutyl-4-methoxybenzene
CID 153315966
1-ethyl-4-methoxy-2-(methoxymethyl)benzene
CID 143738113

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide?
The IUPAC name of 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide (CID 164597223) is 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide.
What is the SMILES notation for 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide?
The canonical SMILES for 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide is CCC1=C(CC)c2cc(OC)ccc2S(=O)(=O)O1.
What is the InChIKey of 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide?
The InChIKey is DDMXQJQIFNNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-10-11-8-9(16-3)6-7-13(11)18(14,15)17-12(10)5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide?
3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide has a molecular weight of 268.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide is sourced from PubChem (CID 164597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).