3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide

C17H10BNOS — CID 145216962

IUPAC3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide
SMILESO=S1c2ccccc2-c2bn3c(ccc4ccccc43)c21
InChIInChI=1S/C17H10BNOS/c20-21-15-8-4-2-6-12(15)16-17(21)14-10-9-11-5-1-3-7-13(11)19(14)18-16/h1-10H
InChIKeySZHOILMDEQVXGB-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.58
Rot. Bonds

About 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide

3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide (PubChem CID 145216962) has the molecular formula C17H10BNOS and a molecular weight of 287.15 g/mol. Its IUPAC name is 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide.

Molecular Properties

Compound Name3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide
PubChem CID145216962
Molecular FormulaC17H10BNOS
Molecular Weight287.15 g/mol
Exact Mass287.06
IUPAC Name3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide
SMILESO=S1c2ccccc2-c2bn3c(ccc4ccccc43)c21
InChIInChI=1S/C17H10BNOS/c20-21-15-8-4-2-6-12(15)16-17(21)14-10-9-11-5-1-3-7-13(11)19(14)18-16/h1-10H
InChIKeySZHOILMDEQVXGB-UHFFFAOYSA-N
XLogP3.58
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide?
The IUPAC name of 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide (CID 145216962) is 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide.
What is the SMILES notation for 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide?
The canonical SMILES for 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide is O=S1c2ccccc2-c2bn3c(ccc4ccccc43)c21.
What is the InChIKey of 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide?
The InChIKey is SZHOILMDEQVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BNOS/c20-21-15-8-4-2-6-12(15)16-17(21)14-10-9-11-5-1-3-7-13(11)19(14)18-16/h1-10H.
What are the key properties of 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide?
3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide has a molecular weight of 287.15 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide is sourced from PubChem (CID 145216962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).