6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one

C12H12O3S — CID 142631341

IUPAC6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
SMILESCC1SCCc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C12H12O3S/c1-7-12(13)9-5-11-10(14-6-15-11)4-8(9)2-3-16-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKAYMCEGTDSHBDC-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.28
Rot. Bonds

About 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one

6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one (PubChem CID 142631341) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one.

Molecular Properties

Compound Name6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
PubChem CID142631341
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
SMILESCC1SCCc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C12H12O3S/c1-7-12(13)9-5-11-10(14-6-15-11)4-8(9)2-3-16-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKAYMCEGTDSHBDC-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 70024183
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 67597202
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
6-[aminooxy-[4-[(2-oxo-1,3,2λ5-dioxaphosphepan-2-yl)methyl]phenyl]methyl]-8-methyl-5,6-dihydrothiepino[4,5-f][1,3]benzodioxol-9-one
CID 22947744
13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one
CID 12861075
(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 11155958
5-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 10954648
(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 71220166

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one?
The IUPAC name of 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one (CID 142631341) is 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one.
What is the SMILES notation for 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one?
The canonical SMILES for 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one is CC1SCCc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one?
The InChIKey is KAYMCEGTDSHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-7-12(13)9-5-11-10(14-6-15-11)4-8(9)2-3-16-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one?
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one has a molecular weight of 236.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one is sourced from PubChem (CID 142631341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).