2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole

C33H28S2 — CID 146480049

About 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole

2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole (PubChem CID 146480049) has the molecular formula C33H28S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole
• PubChem CID: 146480049
• Molecular Formula: C33H28S2
• Molecular Weight: 488.72 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole
• SMILES: C#Cc1cc2sc3cc4ccccc4cc3c2cc1/C=C(\CCC/C=C1/C=CC=CC1)SC(=C)C
• InChI: InChI=1S/C33H28S2/c1-4-25-21-32-31(30-19-26-15-9-10-16-27(26)22-33(30)35-32)20-28(25)18-29(34-23(2)3)17-11-8-14-24-12-6-5-7-13-24/h1,5-7,9-10,12,14-16,18-22H,2,8,11,13,17H2,3H3/b24-14-,29-18+
• InChIKey: WHPUJYPHBDKFAQ-OBJUMUEESA-N
• XLogP: 10.41
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.72
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole?

The IUPAC name of 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole (CID 146480049) is 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole?

The canonical SMILES for 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole is C#Cc1cc2sc3cc4ccccc4cc3c2cc1/C=C(\CCC/C=C1/C=CC=CC1)SC(=C)C.

What is the InChIKey of 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole?

The InChIKey is WHPUJYPHBDKFAQ-OBJUMUEESA-N. The full InChI is InChI=1S/C33H28S2/c1-4-25-21-32-31(30-19-26-15-9-10-16-27(26)22-33(30)35-32)20-28(25)18-29(34-23(2)3)17-11-8-14-24-12-6-5-7-13-24/h1,5-7,9-10,12,14-16,18-22H,2,8,11,13,17H2,3H3/b24-14-,29-18+.

What are the key properties of 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole?

2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole has a molecular weight of 488.72 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 146480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).