3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride

C9H9ClO3S — CID 130948581

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
SMILESO=S(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9ClO3S/c10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h2-3,6H,1,4-5H2
InChIKeyJOEMMMHALIHUJW-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.11
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride

3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride (PubChem CID 130948581) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
PubChem CID130948581
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
SMILESO=S(Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9ClO3S/c10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h2-3,6H,1,4-5H2
InChIKeyJOEMMMHALIHUJW-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
CID 115480293
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 129403233

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride (CID 130948581) is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride is O=S(Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride?
The InChIKey is JOEMMMHALIHUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h2-3,6H,1,4-5H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride?
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride has a molecular weight of 232.69 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride is sourced from PubChem (CID 130948581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).