carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate

C27H33FO7S2 — CID 159208451

About carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate

carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate (PubChem CID 159208451) has the molecular formula C27H33FO7S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate
• PubChem CID: 159208451
• Molecular Formula: C27H33FO7S2
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.17
• IUPAC Name: carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate
• SMILES: C.COC(=O)CS.COc1ccc2c(c1F)OCCC2.Cc1cc2ccc3c(c2s1)OCCC3.O=C=O
• InChI: InChI=1S/C12H12OS.C10H11FO2.C3H6O2S.CO2.CH4/c1-8-7-10-5-4-9-3-2-6-13-11(9)12(10)14-8;1-12-8-5-4-7-3-2-6-13-10(7)9(8)11;1-5-3(4)2-6;2-1-3;/h4-5,7H,2-3,6H2,1H3;4-5H,2-3,6H2,1H3;6H,2H2,1H3;;1H4
• InChIKey: KQEKGRFTMYHYAI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate?

The IUPAC name of carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate (CID 159208451) is carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate.

What is the SMILES notation for carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate?

The canonical SMILES for carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate is C.COC(=O)CS.COc1ccc2c(c1F)OCCC2.Cc1cc2ccc3c(c2s1)OCCC3.O=C=O.

What is the InChIKey of carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate?

The InChIKey is KQEKGRFTMYHYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS.C10H11FO2.C3H6O2S.CO2.CH4/c1-8-7-10-5-4-9-3-2-6-13-11(9)12(10)14-8;1-12-8-5-4-7-3-2-6-13-10(7)9(8)11;1-5-3(4)2-6;2-1-3;/h4-5,7H,2-3,6H2,1H3;4-5H,2-3,6H2,1H3;6H,2H2,1H3;;1H4.

What are the key properties of carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate?

carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate has a molecular weight of 552.69 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;8-fluoro-7-methoxy-3,4-dihydro-2H-chromene;methane;8-methyl-3,4-dihydro-2H-thieno[3,2-h]chromene;methyl 2-sulfanylacetate is sourced from PubChem (CID 159208451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).