6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid

C15H21BO2S2 — CID 91262333

IUPAC6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
SMILESB#SCCC(CCCCC(=O)O)SCc1ccccc1
InChIInChI=1S/C15H21BO2S2/c16-20-11-10-14(8-4-5-9-15(17)18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyOMXVUEOMASKRDL-UHFFFAOYSA-N
MW308.28 g/mol
LogP4.14
Rot. Bonds10

About 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid

6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid (PubChem CID 91262333) has the molecular formula C15H21BO2S2 and a molecular weight of 308.28 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
PubChem CID91262333
Molecular FormulaC15H21BO2S2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
SMILESB#SCCC(CCCCC(=O)O)SCc1ccccc1
InChIInChI=1S/C15H21BO2S2/c16-20-11-10-14(8-4-5-9-15(17)18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyOMXVUEOMASKRDL-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
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

6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
CID 155578841
CID 155578841
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
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
4-benzylsulfanylbutanoic acid
CID 22388924
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid?
The IUPAC name of 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid (CID 91262333) is 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid.
What is the SMILES notation for 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid?
The canonical SMILES for 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid is B#SCCC(CCCCC(=O)O)SCc1ccccc1.
What is the InChIKey of 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid?
The InChIKey is OMXVUEOMASKRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO2S2/c16-20-11-10-14(8-4-5-9-15(17)18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18).
What are the key properties of 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid?
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid has a molecular weight of 308.28 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid is sourced from PubChem (CID 91262333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).