3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde

C16H10F6OS — CID 122476619

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F6OS/c17-15(18,19)12-5-13(16(20,21)22)7-14(6-12)24-9-11-3-1-2-10(4-11)8-23/h1-8H,9H2
InChIKeySWKSJRMKFZYBSJ-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.83
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde

3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde (PubChem CID 122476619) has the molecular formula C16H10F6OS and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
PubChem CID122476619
Molecular FormulaC16H10F6OS
Molecular Weight364.31 g/mol
Exact Mass364.04
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F6OS/c17-15(18,19)12-5-13(16(20,21)22)7-14(6-12)24-9-11-3-1-2-10(4-11)8-23/h1-8H,9H2
InChIKeySWKSJRMKFZYBSJ-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde 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 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde (CID 122476619) is 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde is O=Cc1cccc(CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde?
The InChIKey is SWKSJRMKFZYBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6OS/c17-15(18,19)12-5-13(16(20,21)22)7-14(6-12)24-9-11-3-1-2-10(4-11)8-23/h1-8H,9H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde?
3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde has a molecular weight of 364.31 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 122476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).