6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene

C18H11BrOS2 — CID 10691601

IUPAC6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
SMILESBrc1ccc2c(c1)Sc1ccccc1Sc1ccccc1O2
InChIInChI=1S/C18H11BrOS2/c19-12-9-10-14-18(11-12)22-17-8-4-3-7-16(17)21-15-6-2-1-5-13(15)20-14/h1-11H
InChIKeyOWBSXKVQOHONMT-UHFFFAOYSA-N
MW387.32 g/mol
LogP6.86
Rot. Bonds

About 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene

6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene (PubChem CID 10691601) has the molecular formula C18H11BrOS2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
PubChem CID10691601
Molecular FormulaC18H11BrOS2
Molecular Weight387.32 g/mol
Exact Mass385.94
IUPAC Name6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
SMILESBrc1ccc2c(c1)Sc1ccccc1Sc1ccccc1O2
InChIInChI=1S/C18H11BrOS2/c19-12-9-10-14-18(11-12)22-17-8-4-3-7-16(17)21-15-6-2-1-5-13(15)20-14/h1-11H
InChIKeyOWBSXKVQOHONMT-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene with MolForge

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Related Compounds

6-bromo-19-butan-2-yl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene
CID 10836963
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
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1-deuteriophenoxathiine
CID 171478310
8-bromo-1,2,3,4-tetrafluorophenoxathiine
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CID 88923670
3-phenoxathiin-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 71374989
3-propan-2-ylphenoxathiine
CID 170963215
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
CID 88923267
methyl phenoxathiine-2-carboximidate
CID 71431493
magnesium;2H-phenoxathiin-2-ide;bromide
CID 86023756

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The IUPAC name of 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene (CID 10691601) is 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene.
What is the SMILES notation for 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The canonical SMILES for 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene is Brc1ccc2c(c1)Sc1ccccc1Sc1ccccc1O2.
What is the InChIKey of 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
The InChIKey is OWBSXKVQOHONMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrOS2/c19-12-9-10-14-18(11-12)22-17-8-4-3-7-16(17)21-15-6-2-1-5-13(15)20-14/h1-11H.
What are the key properties of 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene?
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene has a molecular weight of 387.32 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene is sourced from PubChem (CID 10691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).