3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide

C11H14BrNOS — CID 84592426

IUPAC3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide
SMILESCc1c(Br)cccc1CSCCC(N)=O
InChIInChI=1S/C11H14BrNOS/c1-8-9(3-2-4-10(8)12)7-15-6-5-11(13)14/h2-4H,5-7H2,1H3,(H2,13,14)
InChIKeyCMSVRFMMQMTWFR-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.87
Rot. Bonds5

About 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide

3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide (PubChem CID 84592426) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide
PubChem CID84592426
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide
SMILESCc1c(Br)cccc1CSCCC(N)=O
InChIInChI=1S/C11H14BrNOS/c1-8-9(3-2-4-10(8)12)7-15-6-5-11(13)14/h2-4H,5-7H2,1H3,(H2,13,14)
InChIKeyCMSVRFMMQMTWFR-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide (CID 84592426) is 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide is Cc1c(Br)cccc1CSCCC(N)=O.
What is the InChIKey of 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is CMSVRFMMQMTWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-8-9(3-2-4-10(8)12)7-15-6-5-11(13)14/h2-4H,5-7H2,1H3,(H2,13,14).
What are the key properties of 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide?
3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 288.21 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 84592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).