5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide

C20H10Br2O3S — CID 122502856

IUPAC5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
SMILESO=S1Oc2ccc3ccc(Br)cc3c2-c2c(ccc3ccc(Br)cc23)O1
InChIInChI=1S/C20H10Br2O3S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)25-26(23)24-17/h1-10H
InChIKeyQDJBKRLVTHBRGK-UHFFFAOYSA-N
MW490.17 g/mol
LogP6.53
Rot. Bonds

About 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide

5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide (PubChem CID 122502856) has the molecular formula C20H10Br2O3S and a molecular weight of 490.17 g/mol. Its IUPAC name is 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide.

Molecular Properties

Compound Name5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
PubChem CID122502856
Molecular FormulaC20H10Br2O3S
Molecular Weight490.17 g/mol
Exact Mass487.87
IUPAC Name5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
SMILESO=S1Oc2ccc3ccc(Br)cc3c2-c2c(ccc3ccc(Br)cc23)O1
InChIInChI=1S/C20H10Br2O3S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)25-26(23)24-17/h1-10H
InChIKeyQDJBKRLVTHBRGK-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.17
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The IUPAC name of 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide (CID 122502856) is 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide.
What is the SMILES notation for 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The canonical SMILES for 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide is O=S1Oc2ccc3ccc(Br)cc3c2-c2c(ccc3ccc(Br)cc23)O1.
What is the InChIKey of 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The InChIKey is QDJBKRLVTHBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2O3S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)25-26(23)24-17/h1-10H.
What are the key properties of 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide has a molecular weight of 490.17 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-dibromo-12,14-dioxa-13λ4-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide is sourced from PubChem (CID 122502856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).