6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide

C26H37NOS2 — CID 70881580

IUPAC6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
SMILESCCN(CC)C(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H37NOS2/c1-3-27(4-2)26(28)18-12-11-17-25(30-22-24-15-9-6-10-16-24)19-20-29-21-23-13-7-5-8-14-23/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3
InChIKeyVYKSIGUDTDELIY-UHFFFAOYSA-N
MW443.72 g/mol
LogP7.04
Rot. Bonds15

About 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide

6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide (PubChem CID 70881580) has the molecular formula C26H37NOS2 and a molecular weight of 443.72 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
PubChem CID70881580
Molecular FormulaC26H37NOS2
Molecular Weight443.72 g/mol
Exact Mass443.23
IUPAC Name6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
SMILESCCN(CC)C(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C26H37NOS2/c1-3-27(4-2)26(28)18-12-11-17-25(30-22-24-15-9-6-10-16-24)19-20-29-21-23-13-7-5-8-14-23/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3
InChIKeyVYKSIGUDTDELIY-UHFFFAOYSA-N
XLogP7.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
CID 155578841
CID 155578841
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
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

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide?
The IUPAC name of 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide (CID 70881580) is 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide?
The canonical SMILES for 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide is CCN(CC)C(=O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide?
The InChIKey is VYKSIGUDTDELIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NOS2/c1-3-27(4-2)26(28)18-12-11-17-25(30-22-24-15-9-6-10-16-24)19-20-29-21-23-13-7-5-8-14-23/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3.
What are the key properties of 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide?
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide has a molecular weight of 443.72 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide is sourced from PubChem (CID 70881580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).