1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene

C9H8BrClF2S — CID 106274003

IUPAC1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1CSCCCl
InChIInChI=1S/C9H8BrClF2S/c10-7-1-2-8(12)6(9(7)13)5-14-4-3-11/h1-2H,3-5H2
InChIKeyPZCOWSLAMAKEJE-UHFFFAOYSA-N
MW301.58 g/mol
LogP4.20
Rot. Bonds4

About 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene

1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene (PubChem CID 106274003) has the molecular formula C9H8BrClF2S and a molecular weight of 301.58 g/mol. Its IUPAC name is 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
PubChem CID106274003
Molecular FormulaC9H8BrClF2S
Molecular Weight301.58 g/mol
Exact Mass299.92
IUPAC Name1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
SMILESFc1ccc(Br)c(F)c1CSCCCl
InChIInChI=1S/C9H8BrClF2S/c10-7-1-2-8(12)6(9(7)13)5-14-4-3-11/h1-2H,3-5H2
InChIKeyPZCOWSLAMAKEJE-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
CID 106270278
2-[(3-bromo-2,6-difluorophenyl)methylsulfanylmethyl]furan
CID 106270174
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
CID 106270613
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene (CID 106274003) is 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene is Fc1ccc(Br)c(F)c1CSCCCl.
What is the InChIKey of 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene?
The InChIKey is PZCOWSLAMAKEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF2S/c10-7-1-2-8(12)6(9(7)13)5-14-4-3-11/h1-2H,3-5H2.
What are the key properties of 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene?
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene has a molecular weight of 301.58 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene is sourced from PubChem (CID 106274003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).