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

C25H30O5S2 — CID 70091343

IUPACbis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
SMILESCCCCSc1ccc2c(c1)OCC(C(=O)C1COc3cc(SCCCC)ccc3O1)O2
InChIInChI=1S/C25H30O5S2/c1-3-5-11-31-17-7-9-19-21(13-17)27-15-23(29-19)25(26)24-16-28-22-14-18(32-12-6-4-2)8-10-20(22)30-24/h7-10,13-14,23-24H,3-6,11-12,15-16H2,1-2H3
InChIKeyHFHXUDWENBIORY-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.02
Rot. Bonds10

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

bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone (PubChem CID 70091343) has the molecular formula C25H30O5S2 and a molecular weight of 474.64 g/mol. Its IUPAC name is bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone.

Molecular Properties

Compound Namebis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
PubChem CID70091343
Molecular FormulaC25H30O5S2
Molecular Weight474.64 g/mol
Exact Mass474.15
IUPAC Namebis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
SMILESCCCCSc1ccc2c(c1)OCC(C(=O)C1COc3cc(SCCCC)ccc3O1)O2
InChIInChI=1S/C25H30O5S2/c1-3-5-11-31-17-7-9-19-21(13-17)27-15-23(29-19)25(26)24-16-28-22-14-18(32-12-6-4-2)8-10-20(22)30-24/h7-10,13-14,23-24H,3-6,11-12,15-16H2,1-2H3
InChIKeyHFHXUDWENBIORY-UHFFFAOYSA-N
XLogP6.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
ethyl 6-acetyloxy-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 11010912
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017
2-methyl-1-(6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)butan-1-one
CID 166897939
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
CID 65350847
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209

Frequently Asked Questions

What is the IUPAC name of bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone?
The IUPAC name of bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone (CID 70091343) is bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone.
What is the SMILES notation for bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone?
The canonical SMILES for bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone is CCCCSc1ccc2c(c1)OCC(C(=O)C1COc3cc(SCCCC)ccc3O1)O2.
What is the InChIKey of bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone?
The InChIKey is HFHXUDWENBIORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S2/c1-3-5-11-31-17-7-9-19-21(13-17)27-15-23(29-19)25(26)24-16-28-22-14-18(32-12-6-4-2)8-10-20(22)30-24/h7-10,13-14,23-24H,3-6,11-12,15-16H2,1-2H3.
What are the key properties of bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone?
bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone has a molecular weight of 474.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-butylsulfanyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanone is sourced from PubChem (CID 70091343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).