N-benzyl-2-butylsulfanylacetamide

C13H19NOS — CID 112781296

IUPACN-benzyl-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)NCc1ccccc1
InChIInChI=1S/C13H19NOS/c1-2-3-9-16-11-13(15)14-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15)
InChIKeyYFVRQLWCHGLSQU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.84
Rot. Bonds7

About N-benzyl-2-butylsulfanylacetamide

N-benzyl-2-butylsulfanylacetamide (PubChem CID 112781296) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-benzyl-2-butylsulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-butylsulfanylacetamide
PubChem CID112781296
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-benzyl-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)NCc1ccccc1
InChIInChI=1S/C13H19NOS/c1-2-3-9-16-11-13(15)14-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15)
InChIKeyYFVRQLWCHGLSQU-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
N-benzylundecanamide
CID 5078198
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
CID 2819433
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
N'-benzyl-N-propylpropanediamide
CID 108940601
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
(E)-N-benzyloct-3-enamide
CID 14875642
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-benzyl-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819419
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-butylsulfanylacetamide?
The IUPAC name of N-benzyl-2-butylsulfanylacetamide (CID 112781296) is N-benzyl-2-butylsulfanylacetamide.
What is the SMILES notation for N-benzyl-2-butylsulfanylacetamide?
The canonical SMILES for N-benzyl-2-butylsulfanylacetamide is CCCCSCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-butylsulfanylacetamide?
The InChIKey is YFVRQLWCHGLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-3-9-16-11-13(15)14-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15).
What are the key properties of N-benzyl-2-butylsulfanylacetamide?
N-benzyl-2-butylsulfanylacetamide has a molecular weight of 237.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-butylsulfanylacetamide is sourced from PubChem (CID 112781296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).