3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one

C17H14O4S — CID 11415767

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
SMILESO=C1OC(Cc2ccc3c(c2)OCO3)CSc2ccccc21
InChIInChI=1S/C17H14O4S/c18-17-13-3-1-2-4-16(13)22-9-12(21-17)7-11-5-6-14-15(8-11)20-10-19-14/h1-6,8,12H,7,9-10H2
InChIKeyVJNPEBWWWHGORD-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.29
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one

3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one (PubChem CID 11415767) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
PubChem CID11415767
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
SMILESO=C1OC(Cc2ccc3c(c2)OCO3)CSc2ccccc21
InChIInChI=1S/C17H14O4S/c18-17-13-3-1-2-4-16(13)22-9-12(21-17)7-11-5-6-14-15(8-11)20-10-19-14/h1-6,8,12H,7,9-10H2
InChIKeyVJNPEBWWWHGORD-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 175441082
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
CID 7309637
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43025076
5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
CID 54325794
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one (CID 11415767) is 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one is O=C1OC(Cc2ccc3c(c2)OCO3)CSc2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The InChIKey is VJNPEBWWWHGORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c18-17-13-3-1-2-4-16(13)22-9-12(21-17)7-11-5-6-14-15(8-11)20-10-19-14/h1-6,8,12H,7,9-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one has a molecular weight of 314.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one is sourced from PubChem (CID 11415767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).