5-bromo-N-(4-methylsulfanylphenyl)pentanamide

C12H16BrNOS — CID 107907215

IUPAC5-bromo-N-(4-methylsulfanylphenyl)pentanamide
SMILESCSc1ccc(NC(=O)CCCCBr)cc1
InChIInChI=1S/C12H16BrNOS/c1-16-11-7-5-10(6-8-11)14-12(15)4-2-3-9-13/h5-8H,2-4,9H2,1H3,(H,14,15)
InChIKeyGVBIZDVLGOZQPK-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.91
Rot. Bonds6

About 5-bromo-N-(4-methylsulfanylphenyl)pentanamide

5-bromo-N-(4-methylsulfanylphenyl)pentanamide (PubChem CID 107907215) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-bromo-N-(4-methylsulfanylphenyl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(4-methylsulfanylphenyl)pentanamide
PubChem CID107907215
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name5-bromo-N-(4-methylsulfanylphenyl)pentanamide
SMILESCSc1ccc(NC(=O)CCCCBr)cc1
InChIInChI=1S/C12H16BrNOS/c1-16-11-7-5-10(6-8-11)14-12(15)4-2-3-9-13/h5-8H,2-4,9H2,1H3,(H,14,15)
InChIKeyGVBIZDVLGOZQPK-UHFFFAOYSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
CID 60851275
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
5-bromo-N-[4-(diethylamino)phenyl]pentanamide
CID 107907428
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288
7-bromo-N-phenylheptanamide
CID 11266084
4-azido-N-(4-methylsulfanylphenyl)butanamide
CID 42611968
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylsulfanylphenyl)pentanamide?
The IUPAC name of 5-bromo-N-(4-methylsulfanylphenyl)pentanamide (CID 107907215) is 5-bromo-N-(4-methylsulfanylphenyl)pentanamide.
What is the SMILES notation for 5-bromo-N-(4-methylsulfanylphenyl)pentanamide?
The canonical SMILES for 5-bromo-N-(4-methylsulfanylphenyl)pentanamide is CSc1ccc(NC(=O)CCCCBr)cc1.
What is the InChIKey of 5-bromo-N-(4-methylsulfanylphenyl)pentanamide?
The InChIKey is GVBIZDVLGOZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-16-11-7-5-10(6-8-11)14-12(15)4-2-3-9-13/h5-8H,2-4,9H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-(4-methylsulfanylphenyl)pentanamide?
5-bromo-N-(4-methylsulfanylphenyl)pentanamide has a molecular weight of 302.24 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylsulfanylphenyl)pentanamide is sourced from PubChem (CID 107907215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).