2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid

C24H33NO4S3 — CID 118615180

IUPAC2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
SMILESO=C(CCCCC(CCSCc1ccccc1)SCc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C24H33NO4S3/c26-24(25-16-18-32(27,28)29)14-8-7-13-23(31-20-22-11-5-2-6-12-22)15-17-30-19-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2,(H,25,26)(H,27,28,29)
InChIKeyCDSWAONYWYAOKC-UHFFFAOYSA-N
MW495.73 g/mol
LogP5.18
Rot. Bonds16

About 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid

2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid (PubChem CID 118615180) has the molecular formula C24H33NO4S3 and a molecular weight of 495.73 g/mol. Its IUPAC name is 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
PubChem CID118615180
Molecular FormulaC24H33NO4S3
Molecular Weight495.73 g/mol
Exact Mass495.16
IUPAC Name2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
SMILESO=C(CCCCC(CCSCc1ccccc1)SCc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C24H33NO4S3/c26-24(25-16-18-32(27,28)29)14-8-7-13-23(31-20-22-11-5-2-6-12-22)15-17-30-19-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2,(H,25,26)(H,27,28,29)
InChIKeyCDSWAONYWYAOKC-UHFFFAOYSA-N
XLogP5.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(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
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
CID 155578841
CID 155578841
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
3-benzylsulfanyl-N-propylpropanamide
CID 8797529

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid (CID 118615180) is 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid is O=C(CCCCC(CCSCc1ccccc1)SCc1ccccc1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid?
The InChIKey is CDSWAONYWYAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S3/c26-24(25-16-18-32(27,28)29)14-8-7-13-23(31-20-22-11-5-2-6-12-22)15-17-30-19-21-9-3-1-4-10-21/h1-6,9-12,23H,7-8,13-20H2,(H,25,26)(H,27,28,29).
What are the key properties of 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid?
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid has a molecular weight of 495.73 g/mol, XLogP of 5.18, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid is sourced from PubChem (CID 118615180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).