1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene

C16H15BrF2S — CID 106270278

IUPAC1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
SMILESCc1cc(C)cc(CSCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C16H15BrF2S/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(18)4-3-14(17)16(13)19/h3-7H,8-9H2,1-2H3
InChIKeyAZCNACGOGZWDBQ-UHFFFAOYSA-N
MW357.26 g/mol
LogP5.78
Rot. Bonds4

About 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene

1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene (PubChem CID 106270278) has the molecular formula C16H15BrF2S and a molecular weight of 357.26 g/mol. Its IUPAC name is 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
PubChem CID106270278
Molecular FormulaC16H15BrF2S
Molecular Weight357.26 g/mol
Exact Mass356.00
IUPAC Name1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
SMILESCc1cc(C)cc(CSCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C16H15BrF2S/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(18)4-3-14(17)16(13)19/h3-7H,8-9H2,1-2H3
InChIKeyAZCNACGOGZWDBQ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
2-[(3-bromo-2,6-difluorophenyl)methylsulfanylmethyl]furan
CID 106270174
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106274038
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313
3-(3-bromo-2,6-difluorophenyl)-N-methylpropan-1-amine
CID 106943498
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 114166557
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene (CID 106270278) is 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene is Cc1cc(C)cc(CSCc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene?
The InChIKey is AZCNACGOGZWDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2S/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(18)4-3-14(17)16(13)19/h3-7H,8-9H2,1-2H3.
What are the key properties of 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene?
1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene has a molecular weight of 357.26 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene is sourced from PubChem (CID 106270278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).