1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene

C16H15BrClFS — CID 175144249

IUPAC1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene
SMILESCC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2Cl)cc1
InChIInChI=1S/C16H15BrClFS/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(19)8-13(17)15(14)18/h4-9H,1-3H3
InChIKeyQSQTYVHGVUWRAA-UHFFFAOYSA-N
MW373.72 g/mol
LogP6.69
Rot. Bonds2

About 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene

1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene (PubChem CID 175144249) has the molecular formula C16H15BrClFS and a molecular weight of 373.72 g/mol. Its IUPAC name is 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene
PubChem CID175144249
Molecular FormulaC16H15BrClFS
Molecular Weight373.72 g/mol
Exact Mass371.98
IUPAC Name1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene
SMILESCC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2Cl)cc1
InChIInChI=1S/C16H15BrClFS/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(19)8-13(17)15(14)18/h4-9H,1-3H3
InChIKeyQSQTYVHGVUWRAA-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene (CID 175144249) is 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene is CC(C)(C)c1ccc(Sc2cc(F)cc(Br)c2Cl)cc1.
What is the InChIKey of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene?
The InChIKey is QSQTYVHGVUWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFS/c1-16(2,3)10-4-6-12(7-5-10)20-14-9-11(19)8-13(17)15(14)18/h4-9H,1-3H3.
What are the key properties of 1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene?
1-bromo-3-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluorobenzene has a molecular weight of 373.72 g/mol, XLogP of 6.69, 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-2-chloro-5-fluorobenzene is sourced from PubChem (CID 175144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).