(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one

C19H14F2OS — CID 66557028

IUPAC(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CSC/C1=C\c1cccc(F)c1
InChIInChI=1S/C19H14F2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyXYHDTHHERQRBLZ-BGPOSVGRSA-N
MW328.38 g/mol
LogP4.75
Rot. Bonds2

About (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one

(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one (PubChem CID 66557028) has the molecular formula C19H14F2OS and a molecular weight of 328.38 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one
PubChem CID66557028
Molecular FormulaC19H14F2OS
Molecular Weight328.38 g/mol
Exact Mass328.07
IUPAC Name(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CSC/C1=C\c1cccc(F)c1
InChIInChI=1S/C19H14F2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyXYHDTHHERQRBLZ-BGPOSVGRSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one 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 (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one (CID 66557028) is (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one is O=C1/C(=C/c2cccc(F)c2)CSC/C1=C\c1cccc(F)c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one?
The InChIKey is XYHDTHHERQRBLZ-BGPOSVGRSA-N. The full InChI is InChI=1S/C19H14F2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+.
What are the key properties of (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one has a molecular weight of 328.38 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one is sourced from PubChem (CID 66557028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).