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

C22H19BrOS2 — CID 10836963

IUPAC6-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
SMILESCCC(C)c1ccc2c(c1)Sc1ccccc1Sc1cc(Br)ccc1O2
InChIInChI=1S/C22H19BrOS2/c1-3-14(2)15-8-10-17-21(12-15)25-19-6-4-5-7-20(19)26-22-13-16(23)9-11-18(22)24-17/h4-14H,3H2,1-2H3
InChIKeyXZNAFLAOESAEAP-UHFFFAOYSA-N
MW443.43 g/mol
LogP8.37
Rot. Bonds2

About 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

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 (PubChem CID 10836963) has the molecular formula C22H19BrOS2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID10836963
Molecular FormulaC22H19BrOS2
Molecular Weight443.43 g/mol
Exact Mass442.01
IUPAC Name6-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
SMILESCCC(C)c1ccc2c(c1)Sc1ccccc1Sc1cc(Br)ccc1O2
InChIInChI=1S/C22H19BrOS2/c1-3-14(2)15-8-10-17-21(12-15)25-19-6-4-5-7-20(19)26-22-13-16(23)9-11-18(22)24-17/h4-14H,3H2,1-2H3
InChIKeyXZNAFLAOESAEAP-UHFFFAOYSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1ccc2c(c1)Sc1ccccc1Sc1cc(Br)ccc1O2.
What is the InChIKey of 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?
The InChIKey is XZNAFLAOESAEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrOS2/c1-3-14(2)15-8-10-17-21(12-15)25-19-6-4-5-7-20(19)26-22-13-16(23)9-11-18(22)24-17/h4-14H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 443.43 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10836963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).