methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate

C13H16O4S — CID 20824507

IUPACmethyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCCC2C
InChIInChI=1S/C13H16O4S/c1-9-4-3-7-18(15,16)12-8-10(13(14)17-2)5-6-11(9)12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQOWRLGBKBYFHQH-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.14
Rot. Bonds1

About methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate

methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate (PubChem CID 20824507) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
PubChem CID20824507
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)CCCC2C
InChIInChI=1S/C13H16O4S/c1-9-4-3-7-18(15,16)12-8-10(13(14)17-2)5-6-11(9)12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQOWRLGBKBYFHQH-UHFFFAOYSA-N
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate with MolForge

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Related Compounds

methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354876
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
N-(diaminomethylidene)-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 161031243
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate?
The IUPAC name of methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate (CID 20824507) is methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate.
What is the SMILES notation for methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate?
The canonical SMILES for methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)CCCC2C.
What is the InChIKey of methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate?
The InChIKey is QOWRLGBKBYFHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-4-3-7-18(15,16)12-8-10(13(14)17-2)5-6-11(9)12/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate?
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate is sourced from PubChem (CID 20824507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).