16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C18H9BrO2S — CID 176586584

IUPAC16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESBrc1cccc2c1Oc1cc3sc4ccccc4c3cc1O2
InChIInChI=1S/C18H9BrO2S/c19-12-5-3-6-13-18(12)21-15-9-17-11(8-14(15)20-13)10-4-1-2-7-16(10)22-17/h1-9H
InChIKeyGDCKAVFGDGFYNO-UHFFFAOYSA-N
MW369.24 g/mol
LogP6.72
Rot. Bonds

About 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 176586584) has the molecular formula C18H9BrO2S and a molecular weight of 369.24 g/mol. Its IUPAC name is 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID176586584
Molecular FormulaC18H9BrO2S
Molecular Weight369.24 g/mol
Exact Mass367.95
IUPAC Name16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESBrc1cccc2c1Oc1cc3sc4ccccc4c3cc1O2
InChIInChI=1S/C18H9BrO2S/c19-12-5-3-6-13-18(12)21-15-9-17-11(8-14(15)20-13)10-4-1-2-7-16(10)22-17/h1-9H
InChIKeyGDCKAVFGDGFYNO-UHFFFAOYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.24
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582
2-bromodibenzothiophen-3-ol
CID 135277310
10-bromo-11H-[1]benzothiolo[3,2-b]carbazole
CID 142468905
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
N-[4-(14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118442382
dibenzothiophene;methane
CID 162233710
16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 138574315
1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
CID 129224080
bis(dibenzothiophene);ethane
CID 143921746
[1]benzothiolo[2,3-f][1]benzofuran-1-one
CID 59766139
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123

Frequently Asked Questions

What is the IUPAC name of 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 176586584) is 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is Brc1cccc2c1Oc1cc3sc4ccccc4c3cc1O2.
What is the InChIKey of 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is GDCKAVFGDGFYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrO2S/c19-12-5-3-6-13-18(12)21-15-9-17-11(8-14(15)20-13)10-4-1-2-7-16(10)22-17/h1-9H.
What are the key properties of 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 369.24 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 176586584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).