(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C24H14F3NS — CID 154718357

IUPAC(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C(\Sc1c2ccccc2cc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H14F3NS/c25-24(26,27)19-11-9-16(10-12-19)22(13-14-28)29-23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23/h1-13,15H/b22-13-
InChIKeyDBGLLXZUEGBSEH-XKZIYDEJSA-N
MW405.44 g/mol
LogP7.67
Rot. Bonds3

About (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 154718357) has the molecular formula C24H14F3NS and a molecular weight of 405.44 g/mol. Its IUPAC name is (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID154718357
Molecular FormulaC24H14F3NS
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C(\Sc1c2ccccc2cc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H14F3NS/c25-24(26,27)19-11-9-16(10-12-19)22(13-14-28)29-23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23/h1-13,15H/b22-13-
InChIKeyDBGLLXZUEGBSEH-XKZIYDEJSA-N
XLogP7.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile 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 (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 154718357) is (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C=C(\Sc1c2ccccc2cc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is DBGLLXZUEGBSEH-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H14F3NS/c25-24(26,27)19-11-9-16(10-12-19)22(13-14-28)29-23-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)23/h1-13,15H/b22-13-.
What are the key properties of (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 405.44 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anthracen-9-ylsulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 154718357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).