5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide

C22H29NO2S2 — CID 19378120

IUPAC5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
SMILESCC(C)(SCc1ccccc1)C(O)CC(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C22H29NO2S2/c1-22(2,27-15-18-11-7-4-8-12-18)20(24)13-19(21(23)25)16-26-14-17-9-5-3-6-10-17/h3-12,19-20,24H,13-16H2,1-2H3,(H2,23,25)
InChIKeyIEOFEBFULOAJHE-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.48
Rot. Bonds11

About 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide

5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide (PubChem CID 19378120) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide.

Molecular Properties

Compound Name5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
PubChem CID19378120
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
SMILESCC(C)(SCc1ccccc1)C(O)CC(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C22H29NO2S2/c1-22(2,27-15-18-11-7-4-8-12-18)20(24)13-19(21(23)25)16-26-14-17-9-5-3-6-10-17/h3-12,19-20,24H,13-16H2,1-2H3,(H2,23,25)
InChIKeyIEOFEBFULOAJHE-UHFFFAOYSA-N
XLogP4.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide?
The IUPAC name of 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide (CID 19378120) is 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide.
What is the SMILES notation for 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide?
The canonical SMILES for 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide is CC(C)(SCc1ccccc1)C(O)CC(CSCc1ccccc1)C(N)=O.
What is the InChIKey of 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide?
The InChIKey is IEOFEBFULOAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-22(2,27-15-18-11-7-4-8-12-18)20(24)13-19(21(23)25)16-26-14-17-9-5-3-6-10-17/h3-12,19-20,24H,13-16H2,1-2H3,(H2,23,25).
What are the key properties of 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide?
5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide has a molecular weight of 403.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide is sourced from PubChem (CID 19378120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).