1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene

C16H17FS — CID 11322926

IUPAC1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C16H17FS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3
InChIKeyQOQPXGSBKHPTTO-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.27
Rot. Bonds2

About 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene

1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene (PubChem CID 11322926) has the molecular formula C16H17FS and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene
PubChem CID11322926
Molecular FormulaC16H17FS
Molecular Weight260.38 g/mol
Exact Mass260.10
IUPAC Name1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C16H17FS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3
InChIKeyQOQPXGSBKHPTTO-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene (CID 11322926) is 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene is CC(C)(C)c1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene?
The InChIKey is QOQPXGSBKHPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FS/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,1-3H3.
What are the key properties of 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene?
1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene has a molecular weight of 260.38 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-fluorophenyl)sulfanylbenzene is sourced from PubChem (CID 11322926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).