S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate

C21H10Cl2O5S2 — CID 87654169

IUPACS-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate
SMILESO=C(CC(=O)c1cc2cc(Cl)ccc2sc1=O)Sc1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H10Cl2O5S2/c22-12-1-3-16-10(5-12)8-18(20(26)28-16)29-19(25)9-15(24)14-7-11-6-13(23)2-4-17(11)30-21(14)27/h1-8H,9H2
InChIKeyQXBUGSVIFSGCHI-UHFFFAOYSA-N
MW477.35 g/mol
LogP5.57
Rot. Bonds4

About S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate

S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate (PubChem CID 87654169) has the molecular formula C21H10Cl2O5S2 and a molecular weight of 477.35 g/mol. Its IUPAC name is S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate.

Molecular Properties

Compound NameS-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate
PubChem CID87654169
Molecular FormulaC21H10Cl2O5S2
Molecular Weight477.35 g/mol
Exact Mass475.93
IUPAC NameS-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate
SMILESO=C(CC(=O)c1cc2cc(Cl)ccc2sc1=O)Sc1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H10Cl2O5S2/c22-12-1-3-16-10(5-12)8-18(20(26)28-16)29-19(25)9-15(24)14-7-11-6-13(23)2-4-17(11)30-21(14)27/h1-8H,9H2
InChIKeyQXBUGSVIFSGCHI-UHFFFAOYSA-N
XLogP5.57
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate?
The IUPAC name of S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate (CID 87654169) is S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate.
What is the SMILES notation for S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate?
The canonical SMILES for S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate is O=C(CC(=O)c1cc2cc(Cl)ccc2sc1=O)Sc1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate?
The InChIKey is QXBUGSVIFSGCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2O5S2/c22-12-1-3-16-10(5-12)8-18(20(26)28-16)29-19(25)9-15(24)14-7-11-6-13(23)2-4-17(11)30-21(14)27/h1-8H,9H2.
What are the key properties of S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate?
S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate has a molecular weight of 477.35 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-chloro-2-oxochromen-3-yl) 3-(6-chloro-2-oxothiochromen-3-yl)-3-oxopropanethioate is sourced from PubChem (CID 87654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).