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

C21H14F6OS — CID 15567511

IUPAC(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CSC/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6OS/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-29-12-16(19(15)28)8-14-4-2-6-18(10-14)21(25,26)27/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyNIRLVHOHAWELLO-BGPOSVGRSA-N
MW428.40 g/mol
LogP6.51
Rot. Bonds2

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

(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one (PubChem CID 15567511) has the molecular formula C21H14F6OS and a molecular weight of 428.40 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one
PubChem CID15567511
Molecular FormulaC21H14F6OS
Molecular Weight428.40 g/mol
Exact Mass428.07
IUPAC Name(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)CSC/C1=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6OS/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-29-12-16(19(15)28)8-14-4-2-6-18(10-14)21(25,26)27/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyNIRLVHOHAWELLO-BGPOSVGRSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 56.51
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[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one (CID 15567511) is (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)CSC/C1=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one?
The InChIKey is NIRLVHOHAWELLO-BGPOSVGRSA-N. The full InChI is InChI=1S/C21H14F6OS/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-29-12-16(19(15)28)8-14-4-2-6-18(10-14)21(25,26)27/h1-10H,11-12H2/b15-7+,16-8+.
What are the key properties of (3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one has a molecular weight of 428.40 g/mol, XLogP of 6.51, 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-(trifluoromethyl)phenyl]methylidene]thian-4-one is sourced from PubChem (CID 15567511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).