(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate

C15H13ClFNO5S2 — CID 21458570

IUPAC(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCC(=O)OC1COCC1OC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C15H13ClFNO5S2/c1-8(19)22-12-4-21-5-13(12)23-15(20)6-25-14-3-11(18-7-24)10(17)2-9(14)16/h2-3,12-13H,4-6H2,1H3
InChIKeyBWSGAQWKEARCIR-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.18
Rot. Bonds6

About (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate

(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (PubChem CID 21458570) has the molecular formula C15H13ClFNO5S2 and a molecular weight of 405.86 g/mol. Its IUPAC name is (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
PubChem CID21458570
Molecular FormulaC15H13ClFNO5S2
Molecular Weight405.86 g/mol
Exact Mass404.99
IUPAC Name(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
SMILESCC(=O)OC1COCC1OC(=O)CSc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C15H13ClFNO5S2/c1-8(19)22-12-4-21-5-13(12)23-15(20)6-25-14-3-11(18-7-24)10(17)2-9(14)16/h2-3,12-13H,4-6H2,1H3
InChIKeyBWSGAQWKEARCIR-UHFFFAOYSA-N
XLogP3.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The IUPAC name of (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate (CID 21458570) is (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate.
What is the SMILES notation for (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The canonical SMILES for (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is CC(=O)OC1COCC1OC(=O)CSc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
The InChIKey is BWSGAQWKEARCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO5S2/c1-8(19)22-12-4-21-5-13(12)23-15(20)6-25-14-3-11(18-7-24)10(17)2-9(14)16/h2-3,12-13H,4-6H2,1H3.
What are the key properties of (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate?
(4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate has a molecular weight of 405.86 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate is sourced from PubChem (CID 21458570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).