3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol

C16H19F3OS — CID 11645371

IUPAC3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol
SMILESCC(=C=CC(C)C)C(S)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3OS/c1-11(2)4-5-12(3)15(21)10-20-14-8-6-13(7-9-14)16(17,18)19/h4,6-9,11,15,21H,10H2,1-3H3
InChIKeyVLDHOWUTKRMRLF-UHFFFAOYSA-N
MW316.39 g/mol
LogP5.14
Rot. Bonds5

About 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol

3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol (PubChem CID 11645371) has the molecular formula C16H19F3OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol.

Molecular Properties

Compound Name3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol
PubChem CID11645371
Molecular FormulaC16H19F3OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol
SMILESCC(=C=CC(C)C)C(S)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3OS/c1-11(2)4-5-12(3)15(21)10-20-14-8-6-13(7-9-14)16(17,18)19/h4,6-9,11,15,21H,10H2,1-3H3
InChIKeyVLDHOWUTKRMRLF-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol?
The IUPAC name of 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol (CID 11645371) is 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol.
What is the SMILES notation for 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol?
The canonical SMILES for 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol is CC(=C=CC(C)C)C(S)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol?
The InChIKey is VLDHOWUTKRMRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3OS/c1-11(2)4-5-12(3)15(21)10-20-14-8-6-13(7-9-14)16(17,18)19/h4,6-9,11,15,21H,10H2,1-3H3.
What are the key properties of 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol?
3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol has a molecular weight of 316.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol is sourced from PubChem (CID 11645371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).