(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one

C14H17NOS — CID 117063108

IUPAC(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one
SMILESCc1ccc(C)c2c1SC/C(=C\N(C)C)C2=O
InChIInChI=1S/C14H17NOS/c1-9-5-6-10(2)14-12(9)13(16)11(8-17-14)7-15(3)4/h5-7H,8H2,1-4H3/b11-7+
InChIKeyJIOHLEUHAOMYFH-YRNVUSSQSA-N
MW247.36 g/mol
LogP3.04
Rot. Bonds1

About (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one

(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one (PubChem CID 117063108) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one
PubChem CID117063108
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one
SMILESCc1ccc(C)c2c1SC/C(=C\N(C)C)C2=O
InChIInChI=1S/C14H17NOS/c1-9-5-6-10(2)14-12(9)13(16)11(8-17-14)7-15(3)4/h5-7H,8H2,1-4H3/b11-7+
InChIKeyJIOHLEUHAOMYFH-YRNVUSSQSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one?
The IUPAC name of (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one (CID 117063108) is (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one.
What is the SMILES notation for (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one?
The canonical SMILES for (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one is Cc1ccc(C)c2c1SC/C(=C\N(C)C)C2=O.
What is the InChIKey of (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one?
The InChIKey is JIOHLEUHAOMYFH-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H17NOS/c1-9-5-6-10(2)14-12(9)13(16)11(8-17-14)7-15(3)4/h5-7H,8H2,1-4H3/b11-7+.
What are the key properties of (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one?
(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one has a molecular weight of 247.36 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one is sourced from PubChem (CID 117063108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).