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

C11H13BrOS2 — CID 166641924

IUPAC1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
SMILESCSc1ccc(SC)c(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrOS2/c1-14-8-3-4-11(15-2)9(7-8)10(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyFPBPLZYUHGOBLU-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.10
Rot. Bonds5

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

1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one (PubChem CID 166641924) has the molecular formula C11H13BrOS2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one.

Molecular Properties

Compound Name1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
PubChem CID166641924
Molecular FormulaC11H13BrOS2
Molecular Weight305.26 g/mol
Exact Mass303.96
IUPAC Name1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
SMILESCSc1ccc(SC)c(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrOS2/c1-14-8-3-4-11(15-2)9(7-8)10(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKeyFPBPLZYUHGOBLU-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
CID 177144720
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one?
The IUPAC name of 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one (CID 166641924) is 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one.
What is the SMILES notation for 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one?
The canonical SMILES for 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one is CSc1ccc(SC)c(C(=O)CCBr)c1.
What is the InChIKey of 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one?
The InChIKey is FPBPLZYUHGOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS2/c1-14-8-3-4-11(15-2)9(7-8)10(13)5-6-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one?
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one has a molecular weight of 305.26 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one is sourced from PubChem (CID 166641924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).