1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene

C10H8BrCl2FOS — CID 18725420

IUPAC1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
SMILESCSc1c(F)cc(OCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C10H8BrCl2FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3
InChIKeyZJBNTPSACMBNFP-UHFFFAOYSA-N
MW346.05 g/mol
LogP5.01
Rot. Bonds4

About 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene

1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene (PubChem CID 18725420) has the molecular formula C10H8BrCl2FOS and a molecular weight of 346.05 g/mol. Its IUPAC name is 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
PubChem CID18725420
Molecular FormulaC10H8BrCl2FOS
Molecular Weight346.05 g/mol
Exact Mass343.88
IUPAC Name1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
SMILESCSc1c(F)cc(OCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C10H8BrCl2FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3
InChIKeyZJBNTPSACMBNFP-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.05
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 26986226
1-Bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
CID 18725415
1-Bromo-5-(3,3-dichloroprop-2-enylsulfanyl)-3-fluoro-2-methoxybenzene
CID 18725421
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CID 150172690
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CID 60624007
1-Bromo-3-[2-(3-fluorophenyl)sulfanylethoxy]benzene
CID 80064651
1-Bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene
CID 81332357
2-Bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene
CID 83233698
5-Bromo-1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
CID 105400809
5-Bromo-1-(2-ethylsulfanylethoxy)-2,3-difluorobenzene
CID 107098538
5-Bromo-1,2-difluoro-3-(3-methylsulfanylpropoxy)benzene
CID 107098846

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene (CID 18725420) is 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene is CSc1c(F)cc(OCC=C(Cl)Cl)cc1Br.
What is the InChIKey of 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The InChIKey is ZJBNTPSACMBNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3.
What are the key properties of 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene has a molecular weight of 346.05 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene is sourced from PubChem (CID 18725420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).