7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine

C14H19ClO2S — CID 113318547

IUPAC7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClCCCCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19ClO2S/c15-7-2-1-3-10-18-12-5-6-13-14(11-12)17-9-4-8-16-13/h5-6,11H,1-4,7-10H2
InChIKeyHXWLNJVNEGVUEZ-UHFFFAOYSA-N
MW286.82 g/mol
LogP4.35
Rot. Bonds6

About 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 113318547) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID113318547
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Name7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClCCCCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19ClO2S/c15-7-2-1-3-10-18-12-5-6-13-14(11-12)17-9-4-8-16-13/h5-6,11H,1-4,7-10H2
InChIKeyHXWLNJVNEGVUEZ-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
CID 39965278
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]imidazolidine-2,4-dione
CID 51087705
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentanoic acid
CID 115480116
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 115480090

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 113318547) is 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine is ClCCCCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is HXWLNJVNEGVUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c15-7-2-1-3-10-18-12-5-6-13-14(11-12)17-9-4-8-16-13/h5-6,11H,1-4,7-10H2.
What are the key properties of 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 286.82 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 113318547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).