bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

C18H8I2O2S4 — CID 158145052

IUPACbis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESO=C(c1ccsc1I)c1ccsc1I.O=C1c2ccsc2-c2sccc21
InChIInChI=1S/C9H4I2OS2.C9H4OS2/c10-8-5(1-3-13-8)7(12)6-2-4-14-9(6)11;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H
InChIKeyFUKMGXCPBGAWSA-UHFFFAOYSA-N
MW638.34 g/mol
LogP7.27
Rot. Bonds2

About bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (PubChem CID 158145052) has the molecular formula C18H8I2O2S4 and a molecular weight of 638.34 g/mol. Its IUPAC name is bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.

Molecular Properties

Compound Namebis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
PubChem CID158145052
Molecular FormulaC18H8I2O2S4
Molecular Weight638.34 g/mol
Exact Mass637.75
IUPAC Namebis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESO=C(c1ccsc1I)c1ccsc1I.O=C1c2ccsc2-c2sccc21
InChIInChI=1S/C9H4I2OS2.C9H4OS2/c10-8-5(1-3-13-8)7(12)6-2-4-14-9(6)11;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H
InChIKeyFUKMGXCPBGAWSA-UHFFFAOYSA-N
XLogP7.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.34
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The IUPAC name of bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (CID 158145052) is bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.
What is the SMILES notation for bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The canonical SMILES for bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is O=C(c1ccsc1I)c1ccsc1I.O=C1c2ccsc2-c2sccc21.
What is the InChIKey of bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The InChIKey is FUKMGXCPBGAWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4I2OS2.C9H4OS2/c10-8-5(1-3-13-8)7(12)6-2-4-14-9(6)11;10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H;1-4H.
What are the key properties of bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one has a molecular weight of 638.34 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is sourced from PubChem (CID 158145052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).