2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol

C14H13F3OS — CID 174961722

IUPAC2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
SMILESCc1cc(C(F)(F)F)ccc1-c1ccccc1.OS
InChIInChI=1S/C14H11F3.H2OS/c1-10-9-12(14(15,16)17)7-8-13(10)11-5-3-2-4-6-11;1-2/h2-9H,1H3;1-2H
InChIKeyGNPMOPYVQWZCAG-UHFFFAOYSA-N
MW286.32 g/mol
LogP5.07
Rot. Bonds1

About 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol

2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol (PubChem CID 174961722) has the molecular formula C14H13F3OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol.

Molecular Properties

Compound Name2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
PubChem CID174961722
Molecular FormulaC14H13F3OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
SMILESCc1cc(C(F)(F)F)ccc1-c1ccccc1.OS
InChIInChI=1S/C14H11F3.H2OS/c1-10-9-12(14(15,16)17)7-8-13(10)11-5-3-2-4-6-11;1-2/h2-9H,1H3;1-2H
InChIKeyGNPMOPYVQWZCAG-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.32
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol?
The IUPAC name of 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol (CID 174961722) is 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol.
What is the SMILES notation for 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol?
The canonical SMILES for 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol is Cc1cc(C(F)(F)F)ccc1-c1ccccc1.OS.
What is the InChIKey of 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol?
The InChIKey is GNPMOPYVQWZCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3.H2OS/c1-10-9-12(14(15,16)17)7-8-13(10)11-5-3-2-4-6-11;1-2/h2-9H,1H3;1-2H.
What are the key properties of 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol?
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol has a molecular weight of 286.32 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol is sourced from PubChem (CID 174961722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).