CID 155578791

C22H24B4O2S2 — CID 155578791

IUPAC—
SMILES[B]C([B])(CC(CCCC([B])([B])C(=O)O)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H24B4O2S2/c23-21(24,20(27)28)13-7-12-19(29-15-17-8-3-1-4-9-17)14-22(25,26)30-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28)
InChIKeyJIWHKIBKMBYXMV-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.31
Rot. Bonds13

About CID 155578791

CID 155578791 (PubChem CID 155578791) has the molecular formula C22H24B4O2S2 and a molecular weight of 427.81 g/mol.

Molecular Properties

Compound NameCID 155578791
PubChem CID155578791
Molecular FormulaC22H24B4O2S2
Molecular Weight427.81 g/mol
Exact Mass428.16
IUPAC Name—
SMILES[B]C([B])(CC(CCCC([B])([B])C(=O)O)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H24B4O2S2/c23-21(24,20(27)28)13-7-12-19(29-15-17-8-3-1-4-9-17)14-22(25,26)30-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28)
InChIKeyJIWHKIBKMBYXMV-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
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6,8-bis(benzylsulfanyl)octanamide
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6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
CID 155578732
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
CID 155578841
CID 155578841
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
(3-benzylsulfanyl-4-hydroxybutyl) acetate
CID 134988307
(2R)-2-amino-2-benzylsulfanylpentanedioic acid
CID 57316148

Frequently Asked Questions

What is the IUPAC name of CID 155578791?
The IUPAC name of CID 155578791 (CID 155578791) is not available.
What is the SMILES notation for CID 155578791?
The canonical SMILES for CID 155578791 is [B]C([B])(CC(CCCC([B])([B])C(=O)O)SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of CID 155578791?
The InChIKey is JIWHKIBKMBYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B4O2S2/c23-21(24,20(27)28)13-7-12-19(29-15-17-8-3-1-4-9-17)14-22(25,26)30-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,27,28).
What are the key properties of CID 155578791?
CID 155578791 has a molecular weight of 427.81 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578791 is sourced from PubChem (CID 155578791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).