1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C11H11BrOS2 — CID 3744428

IUPAC1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1cccc(Br)c1)SC
InChIInChI=1S/C11H11BrOS2/c1-14-11(15-2)7-10(13)8-4-3-5-9(12)6-8/h3-7H,1-2H3
InChIKeyHGBLSWGFGWUCAD-UHFFFAOYSA-N
MW303.25 g/mol
LogP4.20
Rot. Bonds4

About 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 3744428) has the molecular formula C11H11BrOS2 and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID3744428
Molecular FormulaC11H11BrOS2
Molecular Weight303.25 g/mol
Exact Mass301.94
IUPAC Name1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1cccc(Br)c1)SC
InChIInChI=1S/C11H11BrOS2/c1-14-11(15-2)7-10(13)8-4-3-5-9(12)6-8/h3-7H,1-2H3
InChIKeyHGBLSWGFGWUCAD-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 3744428) is 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(=CC(=O)c1cccc(Br)c1)SC.
What is the InChIKey of 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is HGBLSWGFGWUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS2/c1-14-11(15-2)7-10(13)8-4-3-5-9(12)6-8/h3-7H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 303.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 3744428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).