1-(4-bromophenyl)-3-methylbutane-2-thione

C11H13BrS — CID 57012417

IUPAC1-(4-bromophenyl)-3-methylbutane-2-thione
SMILESCC(C)C(=S)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrS/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZMJSAKAUJQAKPJ-UHFFFAOYSA-N
MW257.20 g/mol
LogP4.02
Rot. Bonds3

About 1-(4-bromophenyl)-3-methylbutane-2-thione

1-(4-bromophenyl)-3-methylbutane-2-thione (PubChem CID 57012417) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methylbutane-2-thione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methylbutane-2-thione
PubChem CID57012417
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name1-(4-bromophenyl)-3-methylbutane-2-thione
SMILESCC(C)C(=S)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13BrS/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZMJSAKAUJQAKPJ-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-methylbutane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-methylbutane-2-thione?
The IUPAC name of 1-(4-bromophenyl)-3-methylbutane-2-thione (CID 57012417) is 1-(4-bromophenyl)-3-methylbutane-2-thione.
What is the SMILES notation for 1-(4-bromophenyl)-3-methylbutane-2-thione?
The canonical SMILES for 1-(4-bromophenyl)-3-methylbutane-2-thione is CC(C)C(=S)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-methylbutane-2-thione?
The InChIKey is ZMJSAKAUJQAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-methylbutane-2-thione?
1-(4-bromophenyl)-3-methylbutane-2-thione has a molecular weight of 257.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methylbutane-2-thione is sourced from PubChem (CID 57012417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).