1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one

C10H11BrOS — CID 58139329

IUPAC1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
SMILESCc1cc(Br)ccc1CC(=O)CS
InChIInChI=1S/C10H11BrOS/c1-7-4-9(11)3-2-8(7)5-10(12)6-13/h2-4,13H,5-6H2,1H3
InChIKeyBAFYHNGAQVWRLY-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one

1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one (PubChem CID 58139329) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
PubChem CID58139329
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
SMILESCc1cc(Br)ccc1CC(=O)CS
InChIInChI=1S/C10H11BrOS/c1-7-4-9(11)3-2-8(7)5-10(12)6-13/h2-4,13H,5-6H2,1H3
InChIKeyBAFYHNGAQVWRLY-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
2-(4-bromo-2-methylphenyl)-N-(2-hydroxyethyl)acetamide
CID 110004740
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-(4-bromo-2-methylphenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
CID 86798561
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
2-(4-bromo-2-methylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 110005910
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate
CID 75452251

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one (CID 58139329) is 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one is Cc1cc(Br)ccc1CC(=O)CS.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one?
The InChIKey is BAFYHNGAQVWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-7-4-9(11)3-2-8(7)5-10(12)6-13/h2-4,13H,5-6H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one?
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one has a molecular weight of 259.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).