(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one

C19H14F2OS — CID 66557027

IUPAC(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccccc2F)CSC/C1=C\c1ccccc1F
InChIInChI=1S/C19H14F2OS/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyKBPXDGXOIDKBDW-KAVGSWPWSA-N
MW328.38 g/mol
LogP4.75
Rot. Bonds2

About (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one

(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one (PubChem CID 66557027) has the molecular formula C19H14F2OS and a molecular weight of 328.38 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one
PubChem CID66557027
Molecular FormulaC19H14F2OS
Molecular Weight328.38 g/mol
Exact Mass328.07
IUPAC Name(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccccc2F)CSC/C1=C\c1ccccc1F
InChIInChI=1S/C19H14F2OS/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyKBPXDGXOIDKBDW-KAVGSWPWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one (CID 66557027) is (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one is O=C1/C(=C/c2ccccc2F)CSC/C1=C\c1ccccc1F.
What is the InChIKey of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one?
The InChIKey is KBPXDGXOIDKBDW-KAVGSWPWSA-N. The full InChI is InChI=1S/C19H14F2OS/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+.
What are the key properties of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(2-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[(2-fluorophenyl)methylidene]thian-4-one is sourced from PubChem (CID 66557027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).