2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile

C30H40N2O6S6 — CID 59171572

About 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile

2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile (PubChem CID 59171572) has the molecular formula C30H40N2O6S6 and a molecular weight of 717.06 g/mol. Its IUPAC name is 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile
• PubChem CID: 59171572
• Molecular Formula: C30H40N2O6S6
• Molecular Weight: 717.06 g/mol
• Exact Mass: 716.12
• IUPAC Name: 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile
• SMILES: [C-]#[N+]C(=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)S(C)(=O)=O)S3)S(C)(=O)=O
• InChI: InChI=1S/C30H40N2O6S6/c1-8-12-14-19(10-3)17-37-22-24-25(40-29(39-24)21(16-31)43(6,33)34)23(38-18-20(11-4)15-13-9-2)27-26(22)41-30(42-27)28(32-5)44(7,35)36/h19-20H,8-15,17-18H2,1-4,6-7H3/b29-21-,30-28+
• InChIKey: PNOIOHWAIHWRRY-CSIPTEJJSA-N
• XLogP: 9.10
• TPSA: 114.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.06
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile?

The IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile (CID 59171572) is 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile.

What is the SMILES notation for 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile?

The canonical SMILES for 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile is [C-]#[N+]C(=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)S(C)(=O)=O)S3)S(C)(=O)=O.

What is the InChIKey of 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile?

The InChIKey is PNOIOHWAIHWRRY-CSIPTEJJSA-N. The full InChI is InChI=1S/C30H40N2O6S6/c1-8-12-14-19(10-3)17-37-22-24-25(40-29(39-24)21(16-31)43(6,33)34)23(38-18-20(11-4)15-13-9-2)27-26(22)41-30(42-27)28(32-5)44(7,35)36/h19-20H,8-15,17-18H2,1-4,6-7H3/b29-21-,30-28+.

What are the key properties of 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile?

2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile has a molecular weight of 717.06 g/mol, XLogP of 9.10, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile is sourced from PubChem (CID 59171572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).