dibutoxy-[(E)-2-phenylsulfanylethenyl]borane

C16H25BO2S — CID 5382757

IUPACdibutoxy-[(E)-2-phenylsulfanylethenyl]borane
SMILESCCCCOB(/C=C/Sc1ccccc1)OCCCC
InChIInChI=1S/C16H25BO2S/c1-3-5-13-18-17(19-14-6-4-2)12-15-20-16-10-8-7-9-11-16/h7-12,15H,3-6,13-14H2,1-2H3/b15-12+
InChIKeyOXGPLSVDRKKSEP-NTCAYCPXSA-N
MW292.25 g/mol
LogP4.95
Rot. Bonds11

About dibutoxy-[(E)-2-phenylsulfanylethenyl]borane

dibutoxy-[(E)-2-phenylsulfanylethenyl]borane (PubChem CID 5382757) has the molecular formula C16H25BO2S and a molecular weight of 292.25 g/mol. Its IUPAC name is dibutoxy-[(E)-2-phenylsulfanylethenyl]borane.

Molecular Properties

Compound Namedibutoxy-[(E)-2-phenylsulfanylethenyl]borane
PubChem CID5382757
Molecular FormulaC16H25BO2S
Molecular Weight292.25 g/mol
Exact Mass292.17
IUPAC Namedibutoxy-[(E)-2-phenylsulfanylethenyl]borane
SMILESCCCCOB(/C=C/Sc1ccccc1)OCCCC
InChIInChI=1S/C16H25BO2S/c1-3-5-13-18-17(19-14-6-4-2)12-15-20-16-10-8-7-9-11-16/h7-12,15H,3-6,13-14H2,1-2H3/b15-12+
InChIKeyOXGPLSVDRKKSEP-NTCAYCPXSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutoxy-[(E)-2-phenylsulfanylethenyl]borane?
The IUPAC name of dibutoxy-[(E)-2-phenylsulfanylethenyl]borane (CID 5382757) is dibutoxy-[(E)-2-phenylsulfanylethenyl]borane.
What is the SMILES notation for dibutoxy-[(E)-2-phenylsulfanylethenyl]borane?
The canonical SMILES for dibutoxy-[(E)-2-phenylsulfanylethenyl]borane is CCCCOB(/C=C/Sc1ccccc1)OCCCC.
What is the InChIKey of dibutoxy-[(E)-2-phenylsulfanylethenyl]borane?
The InChIKey is OXGPLSVDRKKSEP-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H25BO2S/c1-3-5-13-18-17(19-14-6-4-2)12-15-20-16-10-8-7-9-11-16/h7-12,15H,3-6,13-14H2,1-2H3/b15-12+.
What are the key properties of dibutoxy-[(E)-2-phenylsulfanylethenyl]borane?
dibutoxy-[(E)-2-phenylsulfanylethenyl]borane has a molecular weight of 292.25 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxy-[(E)-2-phenylsulfanylethenyl]borane is sourced from PubChem (CID 5382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).