2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide

C12H16BrNOS — CID 162671635

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C12H16BrNOS/c1-8(2)11(12(14)15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3,(H2,14,15)
InChIKeyUZGAHFLONGBCET-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.19
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide

2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide (PubChem CID 162671635) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide
PubChem CID162671635
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C12H16BrNOS/c1-8(2)11(12(14)15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3,(H2,14,15)
InChIKeyUZGAHFLONGBCET-UHFFFAOYSA-N
XLogP3.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide (CID 162671635) is 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide is CC(C)C(SCc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide?
The InChIKey is UZGAHFLONGBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8(2)11(12(14)15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide?
2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide has a molecular weight of 302.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-methylbutanamide is sourced from PubChem (CID 162671635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).