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

C13H18O3S2 — CID 113318652

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
SMILESSCCOCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18O3S2/c17-8-6-14-7-9-18-11-2-3-12-13(10-11)16-5-1-4-15-12/h2-3,10,17H,1,4-9H2
InChIKeyFUUKDJJHDDJNMD-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.89
Rot. Bonds6

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

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol (PubChem CID 113318652) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
PubChem CID113318652
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
SMILESSCCOCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18O3S2/c17-8-6-14-7-9-18-11-2-3-12-13(10-11)16-5-1-4-15-12/h2-3,10,17H,1,4-9H2
InChIKeyFUUKDJJHDDJNMD-UHFFFAOYSA-N
XLogP2.89
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
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-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 115480381
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
CID 115479524
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
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
CID 115479514
7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol (CID 113318652) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol is SCCOCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol?
The InChIKey is FUUKDJJHDDJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c17-8-6-14-7-9-18-11-2-3-12-13(10-11)16-5-1-4-15-12/h2-3,10,17H,1,4-9H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol has a molecular weight of 286.42 g/mol, XLogP of 2.89, 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]ethanethiol is sourced from PubChem (CID 113318652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).