1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one

C11H13BrOS2 — CID 118843529

IUPAC1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
SMILESCSc1cc(SC)cc(C(=O)C(C)Br)c1
InChIInChI=1S/C11H13BrOS2/c1-7(12)11(13)8-4-9(14-2)6-10(5-8)15-3/h4-7H,1-3H3
InChIKeyPNHIEOJIQKIIHA-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.10
Rot. Bonds4

About 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one

1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one (PubChem CID 118843529) has the molecular formula C11H13BrOS2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
PubChem CID118843529
Molecular FormulaC11H13BrOS2
Molecular Weight305.26 g/mol
Exact Mass303.96
IUPAC Name1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
SMILESCSc1cc(SC)cc(C(=O)C(C)Br)c1
InChIInChI=1S/C11H13BrOS2/c1-7(12)11(13)8-4-9(14-2)6-10(5-8)15-3/h4-7H,1-3H3
InChIKeyPNHIEOJIQKIIHA-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
CID 131531649
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
CID 19876768
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one (CID 118843529) is 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one is CSc1cc(SC)cc(C(=O)C(C)Br)c1.
What is the InChIKey of 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one?
The InChIKey is PNHIEOJIQKIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS2/c1-7(12)11(13)8-4-9(14-2)6-10(5-8)15-3/h4-7H,1-3H3.
What are the key properties of 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one?
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one has a molecular weight of 305.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 118843529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).