2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol

C13H18O4S — CID 78961993

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
SMILESOCCOCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18O4S/c14-4-7-15-8-9-18-11-2-3-12-13(10-11)17-6-1-5-16-12/h2-3,10,14H,1,4-9H2
InChIKeyIHXKPBKIANHILN-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.95
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol (PubChem CID 78961993) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
PubChem CID78961993
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
SMILESOCCOCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18O4S/c14-4-7-15-8-9-18-11-2-3-12-13(10-11)17-6-1-5-16-12/h2-3,10,14H,1,4-9H2
InChIKeyIHXKPBKIANHILN-UHFFFAOYSA-N
XLogP1.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-one
CID 79604532
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol (CID 78961993) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol is OCCOCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol?
The InChIKey is IHXKPBKIANHILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-4-7-15-8-9-18-11-2-3-12-13(10-11)17-6-1-5-16-12/h2-3,10,14H,1,4-9H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol has a molecular weight of 270.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol is sourced from PubChem (CID 78961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).