3-(hydroxymethylidene)-6-methylthiochromen-4-one

C11H10O2S — CID 70352626

IUPAC3-(hydroxymethylidene)-6-methylthiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=CO)CS2
InChIInChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-5,12H,6H2,1H3
InChIKeyXSYRZWMBGJUEJZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.73
Rot. Bonds

About 3-(hydroxymethylidene)-6-methylthiochromen-4-one

3-(hydroxymethylidene)-6-methylthiochromen-4-one (PubChem CID 70352626) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(hydroxymethylidene)-6-methylthiochromen-4-one.

Molecular Properties

Compound Name3-(hydroxymethylidene)-6-methylthiochromen-4-one
PubChem CID70352626
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-(hydroxymethylidene)-6-methylthiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=CO)CS2
InChIInChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-5,12H,6H2,1H3
InChIKeyXSYRZWMBGJUEJZ-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(hydroxymethylidene)-6-methylthiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxyimino-6-methylthiochromen-4-one
CID 71396002
2-methyl-8-(thian-4-yl)-6H-benzo[c][1]benzothiepin-11-one
CID 7107348
8-methyl-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 137369706
(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
CID 18269848
9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
CID 12677802
3-amino-6-methyl-2,3-dihydrothiochromen-4-one
CID 5180146
8-methyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 137369719
6-fluoro-3-(thiophen-2-ylmethylidene)thiochromen-4-one
CID 2741214
5-methyl-3H-1-benzothiophen-2-one
CID 12539107
6-fluoro-3-(furan-2-ylmethylidene)thiochromen-4-one
CID 141253898
3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
CID 58484402
tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate
CID 70352176

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethylidene)-6-methylthiochromen-4-one?
The IUPAC name of 3-(hydroxymethylidene)-6-methylthiochromen-4-one (CID 70352626) is 3-(hydroxymethylidene)-6-methylthiochromen-4-one.
What is the SMILES notation for 3-(hydroxymethylidene)-6-methylthiochromen-4-one?
The canonical SMILES for 3-(hydroxymethylidene)-6-methylthiochromen-4-one is Cc1ccc2c(c1)C(=O)C(=CO)CS2.
What is the InChIKey of 3-(hydroxymethylidene)-6-methylthiochromen-4-one?
The InChIKey is XSYRZWMBGJUEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-5,12H,6H2,1H3.
What are the key properties of 3-(hydroxymethylidene)-6-methylthiochromen-4-one?
3-(hydroxymethylidene)-6-methylthiochromen-4-one has a molecular weight of 206.27 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethylidene)-6-methylthiochromen-4-one is sourced from PubChem (CID 70352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).