1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone

C22H22O2S — CID 157170321

About 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone

1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone (PubChem CID 157170321) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone
• PubChem CID: 157170321
• Molecular Formula: C22H22O2S
• Molecular Weight: 350.48 g/mol
• Exact Mass: 350.13
• IUPAC Name: 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone
• SMILES: COc1cc(C#Cc2ccc3c(c2)C(C)(C)CCS3)ccc1C(C)=O
• InChI: InChI=1S/C22H22O2S/c1-15(23)18-9-7-17(14-20(18)24-4)6-5-16-8-10-21-19(13-16)22(2,3)11-12-25-21/h7-10,13-14H,11-12H2,1-4H3
• InChIKey: MIDYHILIMYFZTI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone (CID 157170321) is 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone is COc1cc(C#Cc2ccc3c(c2)C(C)(C)CCS3)ccc1C(C)=O.

What is the InChIKey of 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone?

The InChIKey is MIDYHILIMYFZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c1-15(23)18-9-7-17(14-20(18)24-4)6-5-16-8-10-21-19(13-16)22(2,3)11-12-25-21/h7-10,13-14H,11-12H2,1-4H3.

What are the key properties of 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone?

1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone has a molecular weight of 350.48 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 157170321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).