butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate

C15H20O5S — CID 115479990

IUPACbutyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O5S/c1-2-3-7-20-15(16)11-21(17)12-5-6-13-14(10-12)19-9-4-8-18-13/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyVTLUVFIHCKPKQT-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.30
Rot. Bonds6

About butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate

butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate (PubChem CID 115479990) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
PubChem CID115479990
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namebutyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O5S/c1-2-3-7-20-15(16)11-21(17)12-5-6-13-14(10-12)19-9-4-8-18-13/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyVTLUVFIHCKPKQT-UHFFFAOYSA-N
XLogP2.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate?
The IUPAC name of butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate (CID 115479990) is butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate.
What is the SMILES notation for butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate?
The canonical SMILES for butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate is CCCCOC(=O)CS(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate?
The InChIKey is VTLUVFIHCKPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-3-7-20-15(16)11-21(17)12-5-6-13-14(10-12)19-9-4-8-18-13/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate?
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate has a molecular weight of 312.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate is sourced from PubChem (CID 115479990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).