12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C18H9BrOS — CID 167303441

IUPAC12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESBrc1cc2c3ccccc3oc2c2sc3ccccc3c12
InChIInChI=1S/C18H9BrOS/c19-13-9-12-10-5-1-3-7-14(10)20-17(12)18-16(13)11-6-2-4-8-15(11)21-18/h1-9H
InChIKeyCUSYHUJMOHYTSH-UHFFFAOYSA-N
MW353.24 g/mol
LogP6.72
Rot. Bonds

About 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 167303441) has the molecular formula C18H9BrOS and a molecular weight of 353.24 g/mol. Its IUPAC name is 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
PubChem CID167303441
Molecular FormulaC18H9BrOS
Molecular Weight353.24 g/mol
Exact Mass351.96
IUPAC Name12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESBrc1cc2c3ccccc3oc2c2sc3ccccc3c12
InChIInChI=1S/C18H9BrOS/c19-13-9-12-10-5-1-3-7-14(10)20-17(12)18-16(13)11-6-2-4-8-15(11)21-18/h1-9H
InChIKeyCUSYHUJMOHYTSH-UHFFFAOYSA-N
XLogP6.72
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.24
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
N,N-di(dibenzofuran-3-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
CID 159799442
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
12,24-dimethyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 144723714
7-bromo-[1]benzothiolo[3,2-b]chromen-11-one
CID 153449997
12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242903
N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-12-amine
CID 158282527
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
8-bromo-[1]benzothiolo[3,2-b]chromen-11-one
CID 153449992
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
CID 170348325

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The IUPAC name of 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 167303441) is 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.
What is the SMILES notation for 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The canonical SMILES for 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is Brc1cc2c3ccccc3oc2c2sc3ccccc3c12.
What is the InChIKey of 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The InChIKey is CUSYHUJMOHYTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrOS/c19-13-9-12-10-5-1-3-7-14(10)20-17(12)18-16(13)11-6-2-4-8-15(11)21-18/h1-9H.
What are the key properties of 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 353.24 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 167303441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).