2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

C14H21NO2S2 — CID 71787190

IUPAC2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)CSCc1ccccc1
InChIInChI=1S/C14H21NO2S2/c1-14(17,11-18-2)10-15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3,(H,15,16)
InChIKeyDOMYUHSZBCXVSQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.15
Rot. Bonds8

About 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (PubChem CID 71787190) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
PubChem CID71787190
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)CSCc1ccccc1
InChIInChI=1S/C14H21NO2S2/c1-14(17,11-18-2)10-15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3,(H,15,16)
InChIKeyDOMYUHSZBCXVSQ-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzylmercapturic acid
CID 107816
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
2-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 846730
N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2289294
2-(benzylthio)-N-cyclopentylpropanamide
CID 2889434
3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
(S)-3-Benzylsulfanyl-2-((S)-3-mercapto-2-methyl-propionylamino)-propionic acid
CID 10041286
(R)-3-(benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 10448308
2-(Benzhydrylthio)-N-butylacetamide
CID 60352130
N1-[2-(tert-butylthio)ethyl]-3-phenylacrylamide
CID 5713908

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (CID 71787190) is 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is CSCC(C)(O)CNC(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The InChIKey is DOMYUHSZBCXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-14(17,11-18-2)10-15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3,(H,15,16).
What are the key properties of 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide has a molecular weight of 299.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 71787190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).