S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate

C24H20O7S2 — CID 177065234

IUPACS-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate
SMILESO=C(SCCOCCSC(=O)c1cc2ccccc2oc1=O)c1cc2c(oc1=O)=CCCC=2
InChIInChI=1S/C24H20O7S2/c25-21-17(13-15-5-1-3-7-19(15)30-21)23(27)32-11-9-29-10-12-33-24(28)18-14-16-6-2-4-8-20(16)31-22(18)26/h1,3,5-8,13-14H,2,4,9-12H2
InChIKeyXZGWKVDOADHZOZ-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.56
Rot. Bonds8

About S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate

S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate (PubChem CID 177065234) has the molecular formula C24H20O7S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate
PubChem CID177065234
Molecular FormulaC24H20O7S2
Molecular Weight484.55 g/mol
Exact Mass484.07
IUPAC NameS-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate
SMILESO=C(SCCOCCSC(=O)c1cc2ccccc2oc1=O)c1cc2c(oc1=O)=CCCC=2
InChIInChI=1S/C24H20O7S2/c25-21-17(13-15-5-1-3-7-19(15)30-21)23(27)32-11-9-29-10-12-33-24(28)18-14-16-6-2-4-8-20(16)31-22(18)26/h1,3,5-8,13-14H,2,4,9-12H2
InChIKeyXZGWKVDOADHZOZ-UHFFFAOYSA-N
XLogP2.56
TPSA103.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate?
The IUPAC name of S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate (CID 177065234) is S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate.
What is the SMILES notation for S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate?
The canonical SMILES for S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate is O=C(SCCOCCSC(=O)c1cc2ccccc2oc1=O)c1cc2c(oc1=O)=CCCC=2.
What is the InChIKey of S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate?
The InChIKey is XZGWKVDOADHZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O7S2/c25-21-17(13-15-5-1-3-7-19(15)30-21)23(27)32-11-9-29-10-12-33-24(28)18-14-16-6-2-4-8-20(16)31-22(18)26/h1,3,5-8,13-14H,2,4,9-12H2.
What are the key properties of S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate?
S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate has a molecular weight of 484.55 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate is sourced from PubChem (CID 177065234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).