1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone

C11H11BrOS — CID 64661289

IUPAC1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
SMILESC=C(Br)CSc1cccc(C(C)=O)c1
InChIInChI=1S/C11H11BrOS/c1-8(12)7-14-11-5-3-4-10(6-11)9(2)13/h3-6H,1,7H2,2H3
InChIKeyLKHUKMJOMNLOEW-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.89
Rot. Bonds4

About 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone

1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone (PubChem CID 64661289) has the molecular formula C11H11BrOS and a molecular weight of 271.18 g/mol. Its IUPAC name is 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
PubChem CID64661289
Molecular FormulaC11H11BrOS
Molecular Weight271.18 g/mol
Exact Mass269.97
IUPAC Name1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
SMILESC=C(Br)CSc1cccc(C(C)=O)c1
InChIInChI=1S/C11H11BrOS/c1-8(12)7-14-11-5-3-4-10(6-11)9(2)13/h3-6H,1,7H2,2H3
InChIKeyLKHUKMJOMNLOEW-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114934300
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
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CID 64661502
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone (CID 64661289) is 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone is C=C(Br)CSc1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone?
The InChIKey is LKHUKMJOMNLOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS/c1-8(12)7-14-11-5-3-4-10(6-11)9(2)13/h3-6H,1,7H2,2H3.
What are the key properties of 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone?
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone has a molecular weight of 271.18 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 64661289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).