3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile

C25H32N2OS2 — CID 130239951

About 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile

3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 130239951) has the molecular formula C25H32N2OS2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
• PubChem CID: 130239951
• Molecular Formula: C25H32N2OS2
• Molecular Weight: 440.68 g/mol
• Exact Mass: 440.20
• IUPAC Name: 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
• SMILES: C=C1CCC(C)(C)CC/C(C(=C)O)=C(/c2cc(C#N)ccc2N2CCCC2CS)S1
• InChI: InChI=1S/C25H32N2OS2/c1-17-9-11-25(3,4)12-10-21(18(2)28)24(30-17)22-14-19(15-26)7-8-23(22)27-13-5-6-20(27)16-29/h7-8,14,20,28-29H,1-2,5-6,9-13,16H2,3-4H3/b24-21+
• InChIKey: IGVKBSOVCHTGGW-DARPEHSRSA-N
• XLogP: 7.09
• TPSA: 47.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.68
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (CID 130239951) is 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is C=C1CCC(C)(C)CC/C(C(=C)O)=C(/c2cc(C#N)ccc2N2CCCC2CS)S1.

What is the InChIKey of 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?

The InChIKey is IGVKBSOVCHTGGW-DARPEHSRSA-N. The full InChI is InChI=1S/C25H32N2OS2/c1-17-9-11-25(3,4)12-10-21(18(2)28)24(30-17)22-14-19(15-26)7-8-23(22)27-13-5-6-20(27)16-29/h7-8,14,20,28-29H,1-2,5-6,9-13,16H2,3-4H3/b24-21+.

What are the key properties of 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?

3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 440.68 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8E)-8-(1-hydroxyethenyl)-5,5-dimethyl-2-methylidene-3,4,6,7-tetrahydrothionin-9-yl]-4-[2-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 130239951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).