1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone

C13H15ClO3S — CID 82050861

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H15ClO3S/c1-2-5-18-8-11(15)9-6-12-13(7-10(9)14)17-4-3-16-12/h6-7H,2-5,8H2,1H3
InChIKeyBAABOVDKGHHWJI-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.44
Rot. Bonds5

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone (PubChem CID 82050861) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
PubChem CID82050861
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H15ClO3S/c1-2-5-18-8-11(15)9-6-12-13(7-10(9)14)17-4-3-16-12/h6-7H,2-5,8H2,1H3
InChIKeyBAABOVDKGHHWJI-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050847
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
CID 83949874
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
1-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82050829
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone (CID 82050861) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone is CCCSCC(=O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone?
The InChIKey is BAABOVDKGHHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-2-5-18-8-11(15)9-6-12-13(7-10(9)14)17-4-3-16-12/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone has a molecular weight of 286.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 82050861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).