3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one

C14H16O4S — CID 113318492

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O4S/c1-9-11(15)3-5-14(9)19(16)10-2-4-12-13(8-10)18-7-6-17-12/h2,4,8-9,14H,3,5-7H2,1H3
InChIKeyIPHBHYDPRBBPJE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.93
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one (PubChem CID 113318492) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one
PubChem CID113318492
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16O4S/c1-9-11(15)3-5-14(9)19(16)10-2-4-12-13(8-10)18-7-6-17-12/h2,4,8-9,14H,3,5-7H2,1H3
InChIKeyIPHBHYDPRBBPJE-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 64909174
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclopentan-1-one
CID 113318494
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
CID 115479179
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
CID 115479189
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
CID 115480293
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one (CID 113318492) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one is CC1C(=O)CCC1S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one?
The InChIKey is IPHBHYDPRBBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-9-11(15)3-5-14(9)19(16)10-2-4-12-13(8-10)18-7-6-17-12/h2,4,8-9,14H,3,5-7H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one has a molecular weight of 280.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-2-methylcyclopentan-1-one is sourced from PubChem (CID 113318492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).