1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene

C16H16BrFS — CID 19764827

IUPAC1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene
SMILESCC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H16BrFS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,1-3H3
InChIKeyPMNNYLLMUUYQII-UHFFFAOYSA-N
MW339.27 g/mol
LogP6.04
Rot. Bonds2

About 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene

1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene (PubChem CID 19764827) has the molecular formula C16H16BrFS and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene
PubChem CID19764827
Molecular FormulaC16H16BrFS
Molecular Weight339.27 g/mol
Exact Mass338.01
IUPAC Name1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene
SMILESCC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H16BrFS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,1-3H3
InChIKeyPMNNYLLMUUYQII-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 154714006
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CID 176423002
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CID 10495514
CID 10495514
CID 11322926
CID 11322926
CID 19042065
CID 19042065
CID 19764849
CID 19764849
CID 22285309
CID 22285309
CID 22408604
CID 22408604
CID 59163094
CID 59163094
CID 67694363
CID 67694363
CID 67855897
CID 67855897
CID 68682793
CID 68682793

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene?
The IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene (CID 19764827) is 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene is CC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene?
The InChIKey is PMNNYLLMUUYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,1-3H3.
What are the key properties of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene?
1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene has a molecular weight of 339.27 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene is sourced from PubChem (CID 19764827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).