10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol

C16H15Br2NOS — CID 131727029

IUPAC10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol
SMILESOC1c2c(sc(Br)c2Br)C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C16H15Br2NOS/c17-13-12-14(20)10-7-19(6-9-4-2-1-3-5-9)8-11(10)15(12)21-16(13)18/h1-5,10-11,14,20H,6-8H2
InChIKeyWQGQAWKQICOBQK-UHFFFAOYSA-N
MW429.18 g/mol
LogP4.54
Rot. Bonds2

About 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol

10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol (PubChem CID 131727029) has the molecular formula C16H15Br2NOS and a molecular weight of 429.18 g/mol. Its IUPAC name is 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol.

Molecular Properties

Compound Name10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol
PubChem CID131727029
Molecular FormulaC16H15Br2NOS
Molecular Weight429.18 g/mol
Exact Mass426.92
IUPAC Name10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol
SMILESOC1c2c(sc(Br)c2Br)C2CN(Cc3ccccc3)CC12
InChIInChI=1S/C16H15Br2NOS/c17-13-12-14(20)10-7-19(6-9-4-2-1-3-5-9)8-11(10)15(12)21-16(13)18/h1-5,10-11,14,20H,6-8H2
InChIKeyWQGQAWKQICOBQK-UHFFFAOYSA-N
XLogP4.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol?
The IUPAC name of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol (CID 131727029) is 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol.
What is the SMILES notation for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol?
The canonical SMILES for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol is OC1c2c(sc(Br)c2Br)C2CN(Cc3ccccc3)CC12.
What is the InChIKey of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol?
The InChIKey is WQGQAWKQICOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NOS/c17-13-12-14(20)10-7-19(6-9-4-2-1-3-5-9)8-11(10)15(12)21-16(13)18/h1-5,10-11,14,20H,6-8H2.
What are the key properties of 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol?
10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol has a molecular weight of 429.18 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4,5-dibromo-3-thia-10-azatricyclo[6.3.0.02,6]undeca-2(6),4-dien-7-ol is sourced from PubChem (CID 131727029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).