(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C20H19ClO4S — CID 7647272

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H19ClO4S/c21-17-8-13(9-18-20(17)24-7-6-23-18)11-25-19(22)12-26-16-5-4-14-2-1-3-15(14)10-16/h4-5,8-10H,1-3,6-7,11-12H2
InChIKeyBSCAQCXOTLMLOU-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.44
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7647272) has the molecular formula C20H19ClO4S and a molecular weight of 390.89 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7647272
Molecular FormulaC20H19ClO4S
Molecular Weight390.89 g/mol
Exact Mass390.07
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H19ClO4S/c21-17-8-13(9-18-20(17)24-7-6-23-18)11-25-19(22)12-26-16-5-4-14-2-1-3-15(14)10-16/h4-5,8-10H,1-3,6-7,11-12H2
InChIKeyBSCAQCXOTLMLOU-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380305
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401050
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7647272) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(CSc1ccc2c(c1)CCC2)OCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is BSCAQCXOTLMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4S/c21-17-8-13(9-18-20(17)24-7-6-23-18)11-25-19(22)12-26-16-5-4-14-2-1-3-15(14)10-16/h4-5,8-10H,1-3,6-7,11-12H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 390.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7647272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).