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

C17H14OS — CID 6364802

IUPAC(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one
SMILESCc1ccc(/C=C2\CSc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14OS/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+
InChIKeyUWZFENWDDPLXQX-GXDHUFHOSA-N
MW266.37 g/mol
LogP4.37
Rot. Bonds1

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

(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one (PubChem CID 6364802) has the molecular formula C17H14OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one
PubChem CID6364802
Molecular FormulaC17H14OS
Molecular Weight266.37 g/mol
Exact Mass266.08
IUPAC Name(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one
SMILESCc1ccc(/C=C2\CSc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14OS/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+
InChIKeyUWZFENWDDPLXQX-GXDHUFHOSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.37
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-methylphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one (CID 6364802) is (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one is Cc1ccc(/C=C2\CSc3ccccc3C2=O)cc1.
What is the InChIKey of (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one?
The InChIKey is UWZFENWDDPLXQX-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14OS/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+.
What are the key properties of (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one has a molecular weight of 266.37 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6364802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).