CID 155578753

C22H28B2S2 — CID 155578753

IUPAC—
SMILES[B]c1ccc([B])c(CSCCC(CCCCC)SCc2ccccc2)c1
InChIInChI=1S/C22H28B2S2/c1-2-3-5-10-21(26-16-18-8-6-4-7-9-18)13-14-25-17-19-15-20(23)11-12-22(19)24/h4,6-9,11-12,15,21H,2-3,5,10,13-14,16-17H2,1H3
InChIKeyPASUKWXYAXZBAE-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.78
Rot. Bonds12

About CID 155578753

CID 155578753 (PubChem CID 155578753) has the molecular formula C22H28B2S2 and a molecular weight of 378.22 g/mol.

Molecular Properties

Compound NameCID 155578753
PubChem CID155578753
Molecular FormulaC22H28B2S2
Molecular Weight378.22 g/mol
Exact Mass378.18
IUPAC Name—
SMILES[B]c1ccc([B])c(CSCCC(CCCCC)SCc2ccccc2)c1
InChIInChI=1S/C22H28B2S2/c1-2-3-5-10-21(26-16-18-8-6-4-7-9-18)13-14-25-17-19-15-20(23)11-12-22(19)24/h4,6-9,11-12,15,21H,2-3,5,10,13-14,16-17H2,1H3
InChIKeyPASUKWXYAXZBAE-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 155578780
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CID 155578841
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
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6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
CID 155578738
CID 155578738
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804

Frequently Asked Questions

What is the IUPAC name of CID 155578753?
The IUPAC name of CID 155578753 (CID 155578753) is not available.
What is the SMILES notation for CID 155578753?
The canonical SMILES for CID 155578753 is [B]c1ccc([B])c(CSCCC(CCCCC)SCc2ccccc2)c1.
What is the InChIKey of CID 155578753?
The InChIKey is PASUKWXYAXZBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28B2S2/c1-2-3-5-10-21(26-16-18-8-6-4-7-9-18)13-14-25-17-19-15-20(23)11-12-22(19)24/h4,6-9,11-12,15,21H,2-3,5,10,13-14,16-17H2,1H3.
What are the key properties of CID 155578753?
CID 155578753 has a molecular weight of 378.22 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578753 is sourced from PubChem (CID 155578753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).