(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione

C20H34BNO2S — CID 10428782

IUPAC(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
SMILESC=C(OB(CCCC)CCCC)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H34BNO2S/c1-6-8-12-21(13-9-7-2)24-15(3)22-18(25)23-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1
InChIKeyITFOCHINGAZPOP-MBOZVWFJSA-N
MW363.38 g/mol
LogP5.63
Rot. Bonds9

About (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione

(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione (PubChem CID 10428782) has the molecular formula C20H34BNO2S and a molecular weight of 363.38 g/mol. Its IUPAC name is (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione.

Molecular Properties

Compound Name(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
PubChem CID10428782
Molecular FormulaC20H34BNO2S
Molecular Weight363.38 g/mol
Exact Mass363.24
IUPAC Name(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
SMILESC=C(OB(CCCC)CCCC)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H34BNO2S/c1-6-8-12-21(13-9-7-2)24-15(3)22-18(25)23-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1
InChIKeyITFOCHINGAZPOP-MBOZVWFJSA-N
XLogP5.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione 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 (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The IUPAC name of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione (CID 10428782) is (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione.
What is the SMILES notation for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The canonical SMILES for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione is C=C(OB(CCCC)CCCC)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The InChIKey is ITFOCHINGAZPOP-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H34BNO2S/c1-6-8-12-21(13-9-7-2)24-15(3)22-18(25)23-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1.
What are the key properties of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione has a molecular weight of 363.38 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione is sourced from PubChem (CID 10428782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).