1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene

C17H17F3S — CID 59356771

IUPAC1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(C)(SCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3S/c1-16(2,21-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18,19)20/h3-11H,12H2,1-2H3
InChIKeyWEWZSKUOZDLAEM-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.87
Rot. Bonds4

About 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene

1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 59356771) has the molecular formula C17H17F3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID59356771
Molecular FormulaC17H17F3S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(C)(SCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3S/c1-16(2,21-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18,19)20/h3-11H,12H2,1-2H3
InChIKeyWEWZSKUOZDLAEM-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene (CID 59356771) is 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene is CC(C)(SCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is WEWZSKUOZDLAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3S/c1-16(2,21-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)17(18,19)20/h3-11H,12H2,1-2H3.
What are the key properties of 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene?
1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 310.38 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylpropan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 59356771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).