1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one

C11H13BrOS — CID 131093606

IUPAC1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
SMILESCCc1c(S)cccc1C(Br)C(C)=O
InChIInChI=1S/C11H13BrOS/c1-3-8-9(11(12)7(2)13)5-4-6-10(8)14/h4-6,11,14H,3H2,1-2H3
InChIKeyNDPPORIRPDITTB-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.56
Rot. Bonds3

About 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one

1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one (PubChem CID 131093606) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
PubChem CID131093606
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC Name1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
SMILESCCc1c(S)cccc1C(Br)C(C)=O
InChIInChI=1S/C11H13BrOS/c1-3-8-9(11(12)7(2)13)5-4-6-10(8)14/h4-6,11,14H,3H2,1-2H3
InChIKeyNDPPORIRPDITTB-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one (CID 131093606) is 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one is CCc1c(S)cccc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one?
The InChIKey is NDPPORIRPDITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-8-9(11(12)7(2)13)5-4-6-10(8)14/h4-6,11,14H,3H2,1-2H3.
What are the key properties of 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one?
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one has a molecular weight of 273.20 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 131093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).