2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide

C13H18BrNOS — CID 84603000

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-2-3-7-15-13(16)10-17-9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16)
InChIKeyHPXSTPCTIUICTB-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.60
Rot. Bonds7

About 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide

2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide (PubChem CID 84603000) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
PubChem CID84603000
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-2-3-7-15-13(16)10-17-9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16)
InChIKeyHPXSTPCTIUICTB-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.60
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

2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-(3-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990659
2-[(3-bromophenyl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 34504518
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
2-(3-bromophenyl)-N-propylacetamide
CID 4084138
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100663346
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
CID 17309862
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
2-[(3-bromophenyl)methylsulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 30546775

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide (CID 84603000) is 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide is CCCCNC(=O)CSCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide?
The InChIKey is HPXSTPCTIUICTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-2-3-7-15-13(16)10-17-9-11-5-4-6-12(14)8-11/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide has a molecular weight of 316.26 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide is sourced from PubChem (CID 84603000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).