(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one

C16H11ClOS — CID 5472487

IUPAC(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CSc2ccccc21
InChIInChI=1S/C16H11ClOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+
InChIKeyYSJUUWPEUQHPJQ-FMIVXFBMSA-N
MW286.78 g/mol
LogP4.71
Rot. Bonds1

About (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one

(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one (PubChem CID 5472487) has the molecular formula C16H11ClOS and a molecular weight of 286.78 g/mol. Its IUPAC name is (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one
PubChem CID5472487
Molecular FormulaC16H11ClOS
Molecular Weight286.78 g/mol
Exact Mass286.02
IUPAC Name(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CSc2ccccc21
InChIInChI=1S/C16H11ClOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+
InChIKeyYSJUUWPEUQHPJQ-FMIVXFBMSA-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-[(4-chlorophenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one (CID 5472487) is (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one is O=C1/C(=C/c2ccc(Cl)cc2)CSc2ccccc21.
What is the InChIKey of (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one?
The InChIKey is YSJUUWPEUQHPJQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H11ClOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9H,10H2/b12-9+.
What are the key properties of (3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(4-chlorophenyl)methylidene]thiochromen-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-[(4-chlorophenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 5472487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).