(3Z)-3-benzylidene-6-chlorothiochromen-4-one

C16H11ClOS — CID 6449203

IUPAC(3Z)-3-benzylidene-6-chlorothiochromen-4-one
SMILESO=C1/C(=C/c2ccccc2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClOS/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
InChIKeyLSMKUYLMIFAZSP-XYOKQWHBSA-N
MW286.78 g/mol
LogP4.71
Rot. Bonds1

About (3Z)-3-benzylidene-6-chlorothiochromen-4-one

(3Z)-3-benzylidene-6-chlorothiochromen-4-one (PubChem CID 6449203) has the molecular formula C16H11ClOS and a molecular weight of 286.78 g/mol. Its IUPAC name is (3Z)-3-benzylidene-6-chlorothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-6-chlorothiochromen-4-one
PubChem CID6449203
Molecular FormulaC16H11ClOS
Molecular Weight286.78 g/mol
Exact Mass286.02
IUPAC Name(3Z)-3-benzylidene-6-chlorothiochromen-4-one
SMILESO=C1/C(=C/c2ccccc2)CSc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClOS/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+
InChIKeyLSMKUYLMIFAZSP-XYOKQWHBSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-6-chlorothiochromen-4-one?
The IUPAC name of (3Z)-3-benzylidene-6-chlorothiochromen-4-one (CID 6449203) is (3Z)-3-benzylidene-6-chlorothiochromen-4-one.
What is the SMILES notation for (3Z)-3-benzylidene-6-chlorothiochromen-4-one?
The canonical SMILES for (3Z)-3-benzylidene-6-chlorothiochromen-4-one is O=C1/C(=C/c2ccccc2)CSc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-3-benzylidene-6-chlorothiochromen-4-one?
The InChIKey is LSMKUYLMIFAZSP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11ClOS/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8+.
What are the key properties of (3Z)-3-benzylidene-6-chlorothiochromen-4-one?
(3Z)-3-benzylidene-6-chlorothiochromen-4-one has a molecular weight of 286.78 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-6-chlorothiochromen-4-one is sourced from PubChem (CID 6449203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).