6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C18H15IO2S — CID 70690286

IUPAC6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCCC3
InChIInChI=1S/C18H15IO2S/c19-15-16(11-7-3-1-4-8-11)21-18(20)14-12-9-5-2-6-10-13(12)22-17(14)15/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyQBQCAWMYQRLWCS-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.39
Rot. Bonds1

About 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70690286) has the molecular formula C18H15IO2S and a molecular weight of 422.29 g/mol. Its IUPAC name is 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70690286
Molecular FormulaC18H15IO2S
Molecular Weight422.29 g/mol
Exact Mass421.98
IUPAC Name6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCCC3
InChIInChI=1S/C18H15IO2S/c19-15-16(11-7-3-1-4-8-11)21-18(20)14-12-9-5-2-6-10-13(12)22-17(14)15/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyQBQCAWMYQRLWCS-UHFFFAOYSA-N
XLogP5.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Oxoisochromen-3-yl)ethyl thiophene-2-carboxylate
CID 44142311
4-Iodo-3-(4-methylphenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
CID 70696554
6-Hex-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70696556
3-(4-Fluorophenyl)-4-iodo-[1]benzothiolo[2,3-c]pyran-1-one
CID 42632245
3-Phenyl-[1]benzothiolo[2,3-c]pyran-1-one
CID 42632131
ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate
CID 70686137
9,10-Diphenyl-11-oxa-7-thiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 70690290
4-Iodo-3-phenyl-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyran-1-one
CID 70692449
6-Hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70692450
5-Phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70692451
6-(3-Hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70694497
5,6-Diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70694501

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70690286) is 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1oc(-c2ccccc2)c(I)c2sc3c(c12)CCCCC3.
What is the InChIKey of 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is QBQCAWMYQRLWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO2S/c19-15-16(11-7-3-1-4-8-11)21-18(20)14-12-9-5-2-6-10-13(12)22-17(14)15/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 422.29 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 70690286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).