S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate

C19H8Br2O4S2 — CID 87656547

IUPACS-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate
SMILESO=C(Sc1cc2cc(Br)ccc2oc1=O)c1cc2cc(Br)ccc2sc1=O
InChIInChI=1S/C19H8Br2O4S2/c20-11-1-3-14-9(5-11)8-16(17(22)25-14)27-19(24)13-7-10-6-12(21)2-4-15(10)26-18(13)23/h1-8H
InChIKeyVVRPJXTUEWMLSZ-UHFFFAOYSA-N
MW524.21 g/mol
LogP5.83
Rot. Bonds2

About S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate

S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate (PubChem CID 87656547) has the molecular formula C19H8Br2O4S2 and a molecular weight of 524.21 g/mol. Its IUPAC name is S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate.

Molecular Properties

Compound NameS-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate
PubChem CID87656547
Molecular FormulaC19H8Br2O4S2
Molecular Weight524.21 g/mol
Exact Mass521.82
IUPAC NameS-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate
SMILESO=C(Sc1cc2cc(Br)ccc2oc1=O)c1cc2cc(Br)ccc2sc1=O
InChIInChI=1S/C19H8Br2O4S2/c20-11-1-3-14-9(5-11)8-16(17(22)25-14)27-19(24)13-7-10-6-12(21)2-4-15(10)26-18(13)23/h1-8H
InChIKeyVVRPJXTUEWMLSZ-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.21
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate?
The IUPAC name of S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate (CID 87656547) is S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate.
What is the SMILES notation for S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate?
The canonical SMILES for S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate is O=C(Sc1cc2cc(Br)ccc2oc1=O)c1cc2cc(Br)ccc2sc1=O.
What is the InChIKey of S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate?
The InChIKey is VVRPJXTUEWMLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Br2O4S2/c20-11-1-3-14-9(5-11)8-16(17(22)25-14)27-19(24)13-7-10-6-12(21)2-4-15(10)26-18(13)23/h1-8H.
What are the key properties of S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate?
S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate has a molecular weight of 524.21 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate is sourced from PubChem (CID 87656547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).