[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid

C20H23BCl2S2 — CID 91417600

IUPAC[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid
SMILESClC(CC/C=C/CCC(Cl)c1ccccc1)c1ccccc1.S=BS
InChIInChI=1S/C20H22Cl2.BHS2/c21-19(17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)18-13-7-4-8-14-18;2-1-3/h1-8,11-14,19-20H,9-10,15-16H2;2H/b2-1+;
InChIKeySENHPCKUOPNNHS-TYYBGVCCSA-N
MW409.26 g/mol
LogP7.71
Rot. Bonds8

About [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid

[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid (PubChem CID 91417600) has the molecular formula C20H23BCl2S2 and a molecular weight of 409.26 g/mol. Its IUPAC name is [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid.

Molecular Properties

Compound Name[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid
PubChem CID91417600
Molecular FormulaC20H23BCl2S2
Molecular Weight409.26 g/mol
Exact Mass408.07
IUPAC Name[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid
SMILESClC(CC/C=C/CCC(Cl)c1ccccc1)c1ccccc1.S=BS
InChIInChI=1S/C20H22Cl2.BHS2/c21-19(17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)18-13-7-4-8-14-18;2-1-3/h1-8,11-14,19-20H,9-10,15-16H2;2H/b2-1+;
InChIKeySENHPCKUOPNNHS-TYYBGVCCSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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[(E)-1-chloro-4-phenylbut-3-enyl]benzene
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(1-chloro-5-ethoxypentyl)benzene
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11-chloro-N,N-dimethyl-11-phenylundecan-1-amine
CID 54460837

Frequently Asked Questions

What is the IUPAC name of [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid?
The IUPAC name of [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid (CID 91417600) is [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid.
What is the SMILES notation for [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid?
The canonical SMILES for [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid is ClC(CC/C=C/CCC(Cl)c1ccccc1)c1ccccc1.S=BS.
What is the InChIKey of [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid?
The InChIKey is SENHPCKUOPNNHS-TYYBGVCCSA-N. The full InChI is InChI=1S/C20H22Cl2.BHS2/c21-19(17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)18-13-7-4-8-14-18;2-1-3/h1-8,11-14,19-20H,9-10,15-16H2;2H/b2-1+;.
What are the key properties of [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid?
[(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid has a molecular weight of 409.26 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,8-dichloro-8-phenyloct-4-enyl]benzene;sulfanylideneborinothioic acid is sourced from PubChem (CID 91417600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).