3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one

C11H12BrClOS — CID 131309989

IUPAC3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(CCl)cc1C(=O)CCBr
InChIInChI=1S/C11H12BrClOS/c1-15-11-3-2-8(7-13)6-9(11)10(14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyYUBAPFRQUPFRET-UHFFFAOYSA-N
MW307.64 g/mol
LogP4.11
Rot. Bonds5

About 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one

3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one (PubChem CID 131309989) has the molecular formula C11H12BrClOS and a molecular weight of 307.64 g/mol. Its IUPAC name is 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
PubChem CID131309989
Molecular FormulaC11H12BrClOS
Molecular Weight307.64 g/mol
Exact Mass305.95
IUPAC Name3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(CCl)cc1C(=O)CCBr
InChIInChI=1S/C11H12BrClOS/c1-15-11-3-2-8(7-13)6-9(11)10(14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyYUBAPFRQUPFRET-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
CID 22613233
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one (CID 131309989) is 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one is CSc1ccc(CCl)cc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one?
The InChIKey is YUBAPFRQUPFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClOS/c1-15-11-3-2-8(7-13)6-9(11)10(14)4-5-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one?
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one has a molecular weight of 307.64 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 131309989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).