1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

C18H19F3OS — CID 139688117

IUPAC1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCCC(O)(CSc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3OS/c1-3-17(22,12-23-16-10-4-13(2)5-11-16)14-6-8-15(9-7-14)18(19,20)21/h4-11,22H,3,12H2,1-2H3
InChIKeySREHHXYFAGCLPU-UHFFFAOYSA-N
MW340.41 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 139688117) has the molecular formula C18H19F3OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID139688117
Molecular FormulaC18H19F3OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCCC(O)(CSc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3OS/c1-3-17(22,12-23-16-10-4-13(2)5-11-16)14-6-8-15(9-7-14)18(19,20)21/h4-11,22H,3,12H2,1-2H3
InChIKeySREHHXYFAGCLPU-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 139688117) is 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is CCC(O)(CSc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is SREHHXYFAGCLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3OS/c1-3-17(22,12-23-16-10-4-13(2)5-11-16)14-6-8-15(9-7-14)18(19,20)21/h4-11,22H,3,12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 340.41 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 139688117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).