1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene

C17H18ClFS — CID 118329324

IUPAC1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene
SMILESCSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C17H18ClFS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18/h5-10H,1-4H3
InChIKeyGBUPFFUWQCWIOD-UHFFFAOYSA-N
MW308.85 g/mol
LogP6.17
Rot. Bonds2

About 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene

1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene (PubChem CID 118329324) has the molecular formula C17H18ClFS and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene
PubChem CID118329324
Molecular FormulaC17H18ClFS
Molecular Weight308.85 g/mol
Exact Mass308.08
IUPAC Name1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene
SMILESCSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
InChIInChI=1S/C17H18ClFS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18/h5-10H,1-4H3
InChIKeyGBUPFFUWQCWIOD-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene (CID 118329324) is 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene is CSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene?
The InChIKey is GBUPFFUWQCWIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFS/c1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18/h5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene?
1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene has a molecular weight of 308.85 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene is sourced from PubChem (CID 118329324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).