6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide

C22H29NO2S2 — CID 169316134

IUPAC6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide
SMILES[2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(N)=O
InChIInChI=1S/C22H29NO2S2/c23-22(25)15-20(24)11-12-21(27-17-19-9-5-2-6-10-19)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-21,24H,11-17H2,(H2,23,25)/i20D
InChIKeyZJWARBODXDGPFQ-YVHRXSIGSA-N
MW404.62 g/mol
LogP4.63
Rot. Bonds13

About 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide

6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide (PubChem CID 169316134) has the molecular formula C22H29NO2S2 and a molecular weight of 404.62 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide
PubChem CID169316134
Molecular FormulaC22H29NO2S2
Molecular Weight404.62 g/mol
Exact Mass404.17
IUPAC Name6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide
SMILES[2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(N)=O
InChIInChI=1S/C22H29NO2S2/c23-22(25)15-20(24)11-12-21(27-17-19-9-5-2-6-10-19)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-21,24H,11-17H2,(H2,23,25)/i20D
InChIKeyZJWARBODXDGPFQ-YVHRXSIGSA-N
XLogP4.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl 3-hydroxy-5-phenylpentanethioate
CID 101235590
S-benzyl 3-cyclohexyl-3-hydroxypropanethioate
CID 101235592
S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 134904530
3-Hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917603
5-Benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
CID 19378120
4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide
CID 21345580
6,8-Bis(benzylsulfanyl)octanamide
CID 56947517
(3S)-3-hydroxy-10-phenyldecanamide
CID 57190004
S-benzyl (3S)-4-benzyl-3-hydroxypent-4-enethioate
CID 57652863
2-Benzyl-2-(1-hydroxypropyl)-6-phenylhexanamide
CID 67325850
3-Hydroxy-5-phenyl-2-(2-phenylethyl)pentanamide
CID 117665958
(2R*,3R*)-3-Hydroxy-2-(2-phenylethyl)-5-phenylpentanamide
CID 117665959

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide?
The IUPAC name of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide (CID 169316134) is 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide?
The canonical SMILES for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide is [2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(N)=O.
What is the InChIKey of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide?
The InChIKey is ZJWARBODXDGPFQ-YVHRXSIGSA-N. The full InChI is InChI=1S/C22H29NO2S2/c23-22(25)15-20(24)11-12-21(27-17-19-9-5-2-6-10-19)13-14-26-16-18-7-3-1-4-8-18/h1-10,20-21,24H,11-17H2,(H2,23,25)/i20D.
What are the key properties of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide?
6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide has a molecular weight of 404.62 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide is sourced from PubChem (CID 169316134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).