(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate

C14H18O5S — CID 59779797

IUPAC(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1ccc2c(c1)S(=O)(=O)OCC2
InChIInChI=1S/C14H18O5S/c1-3-10(2)14(15)18-9-11-4-5-12-6-7-19-20(16,17)13(12)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyTZESQVQLXZEDOD-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.04
Rot. Bonds4

About (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate

(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate (PubChem CID 59779797) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate
PubChem CID59779797
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1ccc2c(c1)S(=O)(=O)OCC2
InChIInChI=1S/C14H18O5S/c1-3-10(2)14(15)18-9-11-4-5-12-6-7-19-20(16,17)13(12)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyTZESQVQLXZEDOD-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(propan-2-yloxymethyl)phenyl]methyl 2-methylbutanoate
CID 70639906
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
CID 162736962
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
CID 106483851
(4-ethoxy-3-methoxyphenyl)methyl 2-methylpentanoate
CID 78790842
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
ethane;2-methylbutanamide;1,2,3,4-tetrahydronaphthalene
CID 144636496
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate;propanamide
CID 176717453

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate (CID 59779797) is (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate is CCC(C)C(=O)OCc1ccc2c(c1)S(=O)(=O)OCC2.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate?
The InChIKey is TZESQVQLXZEDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-10(2)14(15)18-9-11-4-5-12-6-7-19-20(16,17)13(12)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate?
(1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate has a molecular weight of 298.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2,1λ6-benzoxathiin-7-yl)methyl 2-methylbutanoate is sourced from PubChem (CID 59779797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).