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

C16H15F3OS — CID 60981309

IUPAC2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(SCC(O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3OS/c1-11-2-8-14(9-3-11)21-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9,15,20H,10H2,1H3
InChIKeyZONQZHXSCPQAHM-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.84
Rot. Bonds4

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

2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 60981309) has the molecular formula C16H15F3OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID60981309
Molecular FormulaC16H15F3OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(SCC(O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3OS/c1-11-2-8-14(9-3-11)21-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9,15,20H,10H2,1H3
InChIKeyZONQZHXSCPQAHM-UHFFFAOYSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol (CID 60981309) is 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1ccc(SCC(O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is ZONQZHXSCPQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3OS/c1-11-2-8-14(9-3-11)21-10-15(20)12-4-6-13(7-5-12)16(17,18)19/h2-9,15,20H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol?
2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 312.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 60981309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).