1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene

C14H20ClFS — CID 146522765

IUPAC1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene
SMILESCSCC(C)c1cc(F)c(C(C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClFS/c1-9(8-17-5)10-6-13(16)11(7-12(10)15)14(2,3)4/h6-7,9H,8H2,1-5H3
InChIKeyBKQQRURLMPJSCD-UHFFFAOYSA-N
MW274.83 g/mol
LogP5.24
Rot. Bonds3

About 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene

1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene (PubChem CID 146522765) has the molecular formula C14H20ClFS and a molecular weight of 274.83 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene
PubChem CID146522765
Molecular FormulaC14H20ClFS
Molecular Weight274.83 g/mol
Exact Mass274.10
IUPAC Name1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene
SMILESCSCC(C)c1cc(F)c(C(C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClFS/c1-9(8-17-5)10-6-13(16)11(7-12(10)15)14(2,3)4/h6-7,9H,8H2,1-5H3
InChIKeyBKQQRURLMPJSCD-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.83
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
1-chloro-4-fluoro-2-propan-2-yl-5-(trifluoromethyl)benzene
CID 166584137
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
2-(2,4-dichloro-5-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 66438476
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 116830259
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
CID 177095864
2-(5-chloro-2,4-difluorophenyl)-2-methylpropan-1-ol
CID 117315005
1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine
CID 146523056
1-(5-chloro-2-fluorophenyl)-2-methylsulfanylethanamine
CID 116830315
2-(5-chloro-2,4-difluorophenyl)butan-2-amine
CID 130133970

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene (CID 146522765) is 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene is CSCC(C)c1cc(F)c(C(C)(C)C)cc1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene?
The InChIKey is BKQQRURLMPJSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFS/c1-9(8-17-5)10-6-13(16)11(7-12(10)15)14(2,3)4/h6-7,9H,8H2,1-5H3.
What are the key properties of 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene?
1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene has a molecular weight of 274.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene is sourced from PubChem (CID 146522765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).