7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine

C12H14O2S — CID 78827161

IUPAC7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESC=CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14O2S/c1-2-8-15-10-4-5-11-12(9-10)14-7-3-6-13-11/h2,4-5,9H,1,3,6-8H2
InChIKeyXBJUNBQTNKQTCL-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.13
Rot. Bonds3

About 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine

7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 78827161) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID78827161
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESC=CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H14O2S/c1-2-8-15-10-4-5-11-12(9-10)14-7-3-6-13-11/h2,4-5,9H,1,3,6-8H2
InChIKeyXBJUNBQTNKQTCL-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
CID 115479514
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
CID 106747077
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
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanol
CID 78961993
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668

Frequently Asked Questions

What is the IUPAC name of 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 78827161) is 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine is C=CCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is XBJUNBQTNKQTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-2-8-15-10-4-5-11-12(9-10)14-7-3-6-13-11/h2,4-5,9H,1,3,6-8H2.
What are the key properties of 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 222.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 78827161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).