CID 155578780

C22H26B4S2 — CID 155578780

IUPAC—
SMILES[B]c1cc(CSCCC(CCCCC)SCc2ccccc2)c([B])c([B])c1[B]
InChIInChI=1S/C22H26B4S2/c1-2-3-5-10-18(28-14-16-8-6-4-7-9-16)11-12-27-15-17-13-19(23)21(25)22(26)20(17)24/h4,6-9,13,18H,2-3,5,10-12,14-15H2,1H3
InChIKeyQMTJBXKPPMNZKD-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.37
Rot. Bonds12

About CID 155578780

CID 155578780 (PubChem CID 155578780) has the molecular formula C22H26B4S2 and a molecular weight of 397.83 g/mol.

Molecular Properties

Compound NameCID 155578780
PubChem CID155578780
Molecular FormulaC22H26B4S2
Molecular Weight397.83 g/mol
Exact Mass398.18
IUPAC Name—
SMILES[B]c1cc(CSCCC(CCCCC)SCc2ccccc2)c([B])c([B])c1[B]
InChIInChI=1S/C22H26B4S2/c1-2-3-5-10-18(28-14-16-8-6-4-7-9-16)11-12-27-15-17-13-19(23)21(25)22(26)20(17)24/h4,6-9,13,18H,2-3,5,10-12,14-15H2,1H3
InChIKeyQMTJBXKPPMNZKD-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.37
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

CID 155578753
CID 155578753
CID 155578841
CID 155578841
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
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 155578780?
The IUPAC name of CID 155578780 (CID 155578780) is not available.
What is the SMILES notation for CID 155578780?
The canonical SMILES for CID 155578780 is [B]c1cc(CSCCC(CCCCC)SCc2ccccc2)c([B])c([B])c1[B].
What is the InChIKey of CID 155578780?
The InChIKey is QMTJBXKPPMNZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26B4S2/c1-2-3-5-10-18(28-14-16-8-6-4-7-9-16)11-12-27-15-17-13-19(23)21(25)22(26)20(17)24/h4,6-9,13,18H,2-3,5,10-12,14-15H2,1H3.
What are the key properties of CID 155578780?
CID 155578780 has a molecular weight of 397.83 g/mol, XLogP of 2.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155578780 is sourced from PubChem (CID 155578780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).