6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one

C14H18O3S — CID 113434111

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3S/c1-2-11(15)4-3-9-18-12-5-6-13-14(10-12)17-8-7-16-13/h5-6,10H,2-4,7-9H2,1H3
InChIKeyKEJQUMKVICLIBL-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.31
Rot. Bonds6

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one (PubChem CID 113434111) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
PubChem CID113434111
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
SMILESCCC(=O)CCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3S/c1-2-11(15)4-3-9-18-12-5-6-13-14(10-12)17-8-7-16-13/h5-6,10H,2-4,7-9H2,1H3
InChIKeyKEJQUMKVICLIBL-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.31
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one (CID 113434111) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one is CCC(=O)CCCSc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one?
The InChIKey is KEJQUMKVICLIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-2-11(15)4-3-9-18-12-5-6-13-14(10-12)17-8-7-16-13/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one has a molecular weight of 266.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one is sourced from PubChem (CID 113434111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).