1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene

C15H10F6S — CID 51050474

IUPAC1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESCc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2-8H,1H3
InChIKeySRMPSRBHHCEKAG-UHFFFAOYSA-N
MW336.30 g/mol
LogP6.18
Rot. Bonds2

About 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene

1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 51050474) has the molecular formula C15H10F6S and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene
PubChem CID51050474
Molecular FormulaC15H10F6S
Molecular Weight336.30 g/mol
Exact Mass336.04
IUPAC Name1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene
SMILESCc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2-8H,1H3
InChIKeySRMPSRBHHCEKAG-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene (CID 51050474) is 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene is Cc1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is SRMPSRBHHCEKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6S/c1-9-2-4-12(5-3-9)22-13-7-10(14(16,17)18)6-11(8-13)15(19,20)21/h2-8H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene?
1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 336.30 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 51050474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).