(2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol

C25H26S — CID 143828485

About (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol

(2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol (PubChem CID 143828485) has the molecular formula C25H26S and a molecular weight of 358.55 g/mol. Its IUPAC name is (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol.

Molecular Properties

• Compound Name: (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol
• PubChem CID: 143828485
• Molecular Formula: C25H26S
• Molecular Weight: 358.55 g/mol
• Exact Mass: 358.18
• IUPAC Name: (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol
• SMILES: C=C/C=C1\C(=C)c2ccc(S)cc2C12C(/C=C\C)=C(C)C(C)=C2/C=C\C
• InChI: InChI=1S/C25H26S/c1-7-10-21-16(4)17(5)22(11-8-2)25(21)23(12-9-3)18(6)20-14-13-19(26)15-24(20)25/h7-15,26H,3,6H2,1-2,4-5H3/b10-7-,11-8-,23-12+
• InChIKey: JLUQMKRABXBWLN-ZWZIAEITSA-N
• XLogP: 7.15
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol?

The IUPAC name of (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol (CID 143828485) is (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol.

What is the SMILES notation for (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol?

The canonical SMILES for (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol is C=C/C=C1\C(=C)c2ccc(S)cc2C12C(/C=C\C)=C(C)C(C)=C2/C=C\C.

What is the InChIKey of (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol?

The InChIKey is JLUQMKRABXBWLN-ZWZIAEITSA-N. The full InChI is InChI=1S/C25H26S/c1-7-10-21-16(4)17(5)22(11-8-2)25(21)23(12-9-3)18(6)20-14-13-19(26)15-24(20)25/h7-15,26H,3,6H2,1-2,4-5H3/b10-7-,11-8-,23-12+.

What are the key properties of (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol?

(2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol has a molecular weight of 358.55 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol is sourced from PubChem (CID 143828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).