1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate

C16H13FO4S — CID 78762992

IUPAC1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FO4S/c17-12-2-4-13(5-3-12)22-9-16(18)19-8-11-1-6-14-15(7-11)21-10-20-14/h1-7H,8-10H2
InChIKeyOTCBDJBNXMVFEE-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.39
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate

1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 78762992) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
PubChem CID78762992
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FO4S/c17-12-2-4-13(5-3-12)22-9-16(18)19-8-11-1-6-14-15(7-11)21-10-20-14/h1-7H,8-10H2
InChIKeyOTCBDJBNXMVFEE-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
CID 18190229
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 16600990
1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate
CID 146252860
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
1,3-benzodioxol-5-yl-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4219251
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate (CID 78762992) is 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate is O=C(CSc1ccc(F)cc1)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is OTCBDJBNXMVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4S/c17-12-2-4-13(5-3-12)22-9-16(18)19-8-11-1-6-14-15(7-11)21-10-20-14/h1-7H,8-10H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate?
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 320.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 78762992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).