[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane

C20H25BrClFOS — CID 142346523

IUPAC[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane
SMILESCC.CC.CCSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C16H13BrClFOS.2C2H6/c1-2-21-9-10-3-5-12(14(17)7-10)16(20)13-6-4-11(19)8-15(13)18;2*1-2/h3-8H,2,9H2,1H3;2*1-2H3
InChIKeyHZXBLRBBQDKUNI-UHFFFAOYSA-N
MW447.84 g/mol
LogP7.78
Rot. Bonds5

About [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane

[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane (PubChem CID 142346523) has the molecular formula C20H25BrClFOS and a molecular weight of 447.84 g/mol. Its IUPAC name is [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane.

Molecular Properties

Compound Name[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane
PubChem CID142346523
Molecular FormulaC20H25BrClFOS
Molecular Weight447.84 g/mol
Exact Mass446.05
IUPAC Name[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane
SMILESCC.CC.CCSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C16H13BrClFOS.2C2H6/c1-2-21-9-10-3-5-12(14(17)7-10)16(20)13-6-4-11(19)8-15(13)18;2*1-2/h3-8H,2,9H2,1H3;2*1-2H3
InChIKeyHZXBLRBBQDKUNI-UHFFFAOYSA-N
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane?
The IUPAC name of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane (CID 142346523) is [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane.
What is the SMILES notation for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane?
The canonical SMILES for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane is CC.CC.CCSCc1ccc(C(=O)c2ccc(F)cc2Cl)c(Br)c1.
What is the InChIKey of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane?
The InChIKey is HZXBLRBBQDKUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFOS.2C2H6/c1-2-21-9-10-3-5-12(14(17)7-10)16(20)13-6-4-11(19)8-15(13)18;2*1-2/h3-8H,2,9H2,1H3;2*1-2H3.
What are the key properties of [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane?
[2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane has a molecular weight of 447.84 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(ethylsulfanylmethyl)phenyl]-(2-chloro-4-fluorophenyl)methanone;ethane is sourced from PubChem (CID 142346523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).