2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone

C17H16O3S — CID 106848083

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16O3S/c1-2-21-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)20-10-9-19-15/h3-8,11H,2,9-10H2,1H3
InChIKeyPBAAERWASOQBRW-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.80
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone (PubChem CID 106848083) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
PubChem CID106848083
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16O3S/c1-2-21-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)20-10-9-19-15/h3-8,11H,2,9-10H2,1H3
InChIKeyPBAAERWASOQBRW-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
(3,5-difluorophenyl)-(4-ethylsulfanylphenyl)methanone
CID 2758285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-3-yl)methanone
CID 43462591
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
CID 63750334
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone (CID 106848083) is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone is CCSc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone?
The InChIKey is PBAAERWASOQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-21-14-6-3-12(4-7-14)17(18)13-5-8-15-16(11-13)20-10-9-19-15/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 106848083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).