3-methyl-3-sulfanyl-2H-chromen-4-one

C10H10O2S — CID 174301602

IUPAC3-methyl-3-sulfanyl-2H-chromen-4-one
SMILESCC1(S)COc2ccccc2C1=O
InChIInChI=1S/C10H10O2S/c1-10(13)6-12-8-5-3-2-4-7(8)9(10)11/h2-5,13H,6H2,1H3
InChIKeyPYMSMTOYKVLDSA-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.95
Rot. Bonds

About 3-methyl-3-sulfanyl-2H-chromen-4-one

3-methyl-3-sulfanyl-2H-chromen-4-one (PubChem CID 174301602) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-methyl-3-sulfanyl-2H-chromen-4-one.

Molecular Properties

Compound Name3-methyl-3-sulfanyl-2H-chromen-4-one
PubChem CID174301602
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name3-methyl-3-sulfanyl-2H-chromen-4-one
SMILESCC1(S)COc2ccccc2C1=O
InChIInChI=1S/C10H10O2S/c1-10(13)6-12-8-5-3-2-4-7(8)9(10)11/h2-5,13H,6H2,1H3
InChIKeyPYMSMTOYKVLDSA-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-3-sulfanyl-2H-chromen-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-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
3,3-difluoro-2H-chromen-4-one
CID 156711266
2-phenylspiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
CID 1478538
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
CID 10987336
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
(1'S,3R)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478547
(1'R,3S)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478544
(3R)-3-bromo-3-[(R)-bromo-(4-methylphenyl)methyl]-2H-chromen-4-one
CID 7037372
spiro[2H-chromene-3,2'-3H-1,3,4-thiadiazole]-4-one
CID 168654955
(3R,3'R)-3'-(4-propan-2-ylphenyl)spiro[2H-chromene-3,2'-oxirane]-4-one
CID 1276797
1-benzofuran-3-one;ethane
CID 90876800

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanyl-2H-chromen-4-one?
The IUPAC name of 3-methyl-3-sulfanyl-2H-chromen-4-one (CID 174301602) is 3-methyl-3-sulfanyl-2H-chromen-4-one.
What is the SMILES notation for 3-methyl-3-sulfanyl-2H-chromen-4-one?
The canonical SMILES for 3-methyl-3-sulfanyl-2H-chromen-4-one is CC1(S)COc2ccccc2C1=O.
What is the InChIKey of 3-methyl-3-sulfanyl-2H-chromen-4-one?
The InChIKey is PYMSMTOYKVLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-10(13)6-12-8-5-3-2-4-7(8)9(10)11/h2-5,13H,6H2,1H3.
What are the key properties of 3-methyl-3-sulfanyl-2H-chromen-4-one?
3-methyl-3-sulfanyl-2H-chromen-4-one has a molecular weight of 194.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanyl-2H-chromen-4-one is sourced from PubChem (CID 174301602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).