1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane

C29H37FS — CID 143032721

About 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane

1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane (PubChem CID 143032721) has the molecular formula C29H37FS and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane.

Molecular Properties

• Compound Name: 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane
• PubChem CID: 143032721
• Molecular Formula: C29H37FS
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.26
• IUPAC Name: 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane
• SMILES: C=C/C=C\C(=C(/C)c1ccc(C(=C)C)cc1)S(=C)(=C)C.Cc1cccc(C(C)(C)F)c1
• InChI: InChI=1S/C19H24S.C10H13F/c1-8-9-10-19(20(5,6)7)16(4)18-13-11-17(12-14-18)15(2)3;1-8-5-4-6-9(7-8)10(2,3)11/h8-14H,1-2,5-6H2,3-4,7H3;4-7H,1-3H3/b10-9-,19-16-
• InChIKey: LMTBWSQDDDXUSL-KVPOVKDUSA-N
• XLogP: 8.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane?

The IUPAC name of 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane (CID 143032721) is 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane.

What is the SMILES notation for 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane?

The canonical SMILES for 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane is C=C/C=C\C(=C(/C)c1ccc(C(=C)C)cc1)S(=C)(=C)C.Cc1cccc(C(C)(C)F)c1.

What is the InChIKey of 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane?

The InChIKey is LMTBWSQDDDXUSL-KVPOVKDUSA-N. The full InChI is InChI=1S/C19H24S.C10H13F/c1-8-9-10-19(20(5,6)7)16(4)18-13-11-17(12-14-18)15(2)3;1-8-5-4-6-9(7-8)10(2,3)11/h8-14H,1-2,5-6H2,3-4,7H3;4-7H,1-3H3/b10-9-,19-16-;.

What are the key properties of 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane?

1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane has a molecular weight of 436.68 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoropropan-2-yl)-3-methylbenzene;methyl-dimethylidene-[(2Z,4Z)-2-(4-prop-1-en-2-ylphenyl)hepta-2,4,6-trien-3-yl]-λ6-sulfane is sourced from PubChem (CID 143032721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).