1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

C11H9O4S- — CID 86759181

IUPAC1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESO=C([O-])C1=Cc2ccccc2S(=O)(=O)CC1
InChIInChI=1S/C11H10O4S/c12-11(13)9-5-6-16(14,15)10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2,(H,12,13)/p-1
InChIKeyVNMAQWUTHSXENA-UHFFFAOYSA-M
MW237.26 g/mol
LogP-0.00
Rot. Bonds1

About 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (PubChem CID 86759181) has the molecular formula C11H9O4S- and a molecular weight of 237.26 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
PubChem CID86759181
Molecular FormulaC11H9O4S-
Molecular Weight237.26 g/mol
Exact Mass237.02
IUPAC Name1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESO=C([O-])C1=Cc2ccccc2S(=O)(=O)CC1
InChIInChI=1S/C11H10O4S/c12-11(13)9-5-6-16(14,15)10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2,(H,12,13)/p-1
InChIKeyVNMAQWUTHSXENA-UHFFFAOYSA-M
XLogP-0.00
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
CID 90931933
1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 174157323
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117353193
sodium 3-oxocyclohexene-1-carboxylate
CID 169189792
2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 22238025
cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
CID 110713013
3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
CID 56838865
1,1-dihydroxy-2,3-dihydrothiochromen-4-one
CID 68663566
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245775

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (CID 86759181) is 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is O=C([O-])C1=Cc2ccccc2S(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The InChIKey is VNMAQWUTHSXENA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4S/c12-11(13)9-5-6-16(14,15)10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2,(H,12,13)/p-1.
What are the key properties of 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate has a molecular weight of 237.26 g/mol, XLogP of -0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is sourced from PubChem (CID 86759181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).