2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide

C13H19NOS2 — CID 112781325

IUPAC2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCCCSCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H19NOS2/c1-3-4-8-17-10-13(15)14-11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,15)
InChIKeyADPMJJBXLBFWEX-UHFFFAOYSA-N
MW269.44 g/mol
LogP3.88
Rot. Bonds7

About 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide

2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 112781325) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID112781325
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCCCCSCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C13H19NOS2/c1-3-4-8-17-10-13(15)14-11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,15)
InChIKeyADPMJJBXLBFWEX-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-2-butylsulfanylacetamide
CID 31858519
N-(3-aminophenyl)-2-butylsulfanylacetamide
CID 43615706
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46771851
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 112781325) is 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide is CCCCSCC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is ADPMJJBXLBFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-3-4-8-17-10-13(15)14-11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,15).
What are the key properties of 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 269.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 112781325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).