CID 155578841

C22H26B2O2S2 — CID 155578841

IUPAC—
SMILES[B]c1cccc([B])c1CSCCC(CCCCC(=O)O)SCc1ccccc1
InChIInChI=1S/C22H26B2O2S2/c23-20-10-6-11-21(24)19(20)16-27-14-13-18(9-4-5-12-22(25)26)28-15-17-7-2-1-3-8-17/h1-3,6-8,10-11,18H,4-5,9,12-16H2,(H,25,26)
InChIKeyQOGBCIAPHKGZKR-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.84
Rot. Bonds13

About CID 155578841

CID 155578841 (PubChem CID 155578841) has the molecular formula C22H26B2O2S2 and a molecular weight of 408.21 g/mol.

Molecular Properties

Compound NameCID 155578841
PubChem CID155578841
Molecular FormulaC22H26B2O2S2
Molecular Weight408.21 g/mol
Exact Mass408.16
IUPAC Name—
SMILES[B]c1cccc([B])c1CSCCC(CCCCC(=O)O)SCc1ccccc1
InChIInChI=1S/C22H26B2O2S2/c23-20-10-6-11-21(24)19(20)16-27-14-13-18(9-4-5-12-22(25)26)28-15-17-7-2-1-3-8-17/h1-3,6-8,10-11,18H,4-5,9,12-16H2,(H,25,26)
InChIKeyQOGBCIAPHKGZKR-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.84
H-Bond Donors ≤ 51
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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Related Compounds

6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
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(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
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6,8-bis(benzylsulfanyl)octanamide
CID 56947517
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
CID 155578732
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
CID 155578780
CID 155578780

Frequently Asked Questions

What is the IUPAC name of CID 155578841?
The IUPAC name of CID 155578841 (CID 155578841) is not available.
What is the SMILES notation for CID 155578841?
The canonical SMILES for CID 155578841 is [B]c1cccc([B])c1CSCCC(CCCCC(=O)O)SCc1ccccc1.
What is the InChIKey of CID 155578841?
The InChIKey is QOGBCIAPHKGZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26B2O2S2/c23-20-10-6-11-21(24)19(20)16-27-14-13-18(9-4-5-12-22(25)26)28-15-17-7-2-1-3-8-17/h1-3,6-8,10-11,18H,4-5,9,12-16H2,(H,25,26).
What are the key properties of CID 155578841?
CID 155578841 has a molecular weight of 408.21 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578841 is sourced from PubChem (CID 155578841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).