6,8-bis(benzylsulfanyl)octanamide

C22H29NOS2 — CID 56947517

IUPAC6,8-bis(benzylsulfanyl)octanamide
SMILESNC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H29NOS2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H2,23,24)
InChIKeyPQSKLFCPAFTPLQ-UHFFFAOYSA-N
MW387.61 g/mol
LogP5.66
Rot. Bonds13

About 6,8-bis(benzylsulfanyl)octanamide

6,8-bis(benzylsulfanyl)octanamide (PubChem CID 56947517) has the molecular formula C22H29NOS2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)octanamide.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)octanamide
PubChem CID56947517
Molecular FormulaC22H29NOS2
Molecular Weight387.61 g/mol
Exact Mass387.17
IUPAC Name6,8-bis(benzylsulfanyl)octanamide
SMILESNC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C22H29NOS2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H2,23,24)
InChIKeyPQSKLFCPAFTPLQ-UHFFFAOYSA-N
XLogP5.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
CID 155578841
CID 155578841
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
CID 155578732

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)octanamide?
The IUPAC name of 6,8-bis(benzylsulfanyl)octanamide (CID 56947517) is 6,8-bis(benzylsulfanyl)octanamide.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)octanamide?
The canonical SMILES for 6,8-bis(benzylsulfanyl)octanamide is NC(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)octanamide?
The InChIKey is PQSKLFCPAFTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H2,23,24).
What are the key properties of 6,8-bis(benzylsulfanyl)octanamide?
6,8-bis(benzylsulfanyl)octanamide has a molecular weight of 387.61 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)octanamide is sourced from PubChem (CID 56947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).