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

C19H12Cl4OS — CID 6479339

IUPAC(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)CSC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl4OS/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+
InChIKeyFWWIOOPALCMIRN-ACFHMISVSA-N
MW430.18 g/mol
LogP7.08
Rot. Bonds2

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

(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one (PubChem CID 6479339) has the molecular formula C19H12Cl4OS and a molecular weight of 430.18 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one
PubChem CID6479339
Molecular FormulaC19H12Cl4OS
Molecular Weight430.18 g/mol
Exact Mass427.94
IUPAC Name(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)CSC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl4OS/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+
InChIKeyFWWIOOPALCMIRN-ACFHMISVSA-N
XLogP7.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.18
LogP ≤ 57.08
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[(3,4-dichlorophenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one (CID 6479339) is (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CSC/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one?
The InChIKey is FWWIOOPALCMIRN-ACFHMISVSA-N. The full InChI is InChI=1S/C19H12Cl4OS/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+.
What are the key properties of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one has a molecular weight of 430.18 g/mol, XLogP of 7.08, 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[(3,4-dichlorophenyl)methylidene]thian-4-one is sourced from PubChem (CID 6479339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).