5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene

C21H26OS2 — CID 130240498

About 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene

5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene (PubChem CID 130240498) has the molecular formula C21H26OS2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene
• PubChem CID: 130240498
• Molecular Formula: C21H26OS2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.14
• IUPAC Name: 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene
• SMILES: C=C(C)c1c(-c2cccc(COS)c2C)sc2c1CC(C)(C)CC2
• InChI: InChI=1S/C21H26OS2/c1-13(2)19-17-11-21(4,5)10-9-18(17)24-20(19)16-8-6-7-15(12-22-23)14(16)3/h6-8,23H,1,9-12H2,2-5H3
• InChIKey: ZVXLRFJSBPEQSN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 9.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene?

The IUPAC name of 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene (CID 130240498) is 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene.

What is the SMILES notation for 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene?

The canonical SMILES for 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene is C=C(C)c1c(-c2cccc(COS)c2C)sc2c1CC(C)(C)CC2.

What is the InChIKey of 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene?

The InChIKey is ZVXLRFJSBPEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26OS2/c1-13(2)19-17-11-21(4,5)10-9-18(17)24-20(19)16-8-6-7-15(12-22-23)14(16)3/h6-8,23H,1,9-12H2,2-5H3.

What are the key properties of 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene?

5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene has a molecular weight of 358.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene is sourced from PubChem (CID 130240498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).