benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)

C30H39NO4S2Ti — CID 162297987

About benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)

benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+) (PubChem CID 162297987) has the molecular formula C30H39NO4S2Ti and a molecular weight of 589.65 g/mol. Its IUPAC name is benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+).

Molecular Properties

• Compound Name: benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)
• PubChem CID: 162297987
• Molecular Formula: C30H39NO4S2Ti
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)
• SMILES: C1CCCC1.O=C(ON1C(=O)CCC1=O)c1ccc(CC2CCCC2)cc1.[CH3-].[CH3-].[S-]c1ccccc1[S-].[Ti+4]
• InChI: InChI=1S/C17H19NO4.C6H6S2.C5H10.2CH3.Ti/c19-15-9-10-16(20)18(15)22-17(21)14-7-5-13(6-8-14)11-12-3-1-2-4-12;7-5-3-1-2-4-6(5)8;1-2-4-5-3-1;;;/h5-8,12H,1-4,9-11H2;1-4,7-8H;1-5H2;2*1H3;/q;;;2*-1;+4/p-2
• InChIKey: IEPICVCSZKELMH-UHFFFAOYSA-L
• XLogP: 6.99
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)?

The IUPAC name of benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+) (CID 162297987) is benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+).

What is the SMILES notation for benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)?

The canonical SMILES for benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+) is C1CCCC1.O=C(ON1C(=O)CCC1=O)c1ccc(CC2CCCC2)cc1.[CH3-].[CH3-].[S-]c1ccccc1[S-].[Ti+4].

What is the InChIKey of benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)?

The InChIKey is IEPICVCSZKELMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H19NO4.C6H6S2.C5H10.2CH3.Ti/c19-15-9-10-16(20)18(15)22-17(21)14-7-5-13(6-8-14)11-12-3-1-2-4-12;7-5-3-1-2-4-6(5)8;1-2-4-5-3-1;;;/h5-8,12H,1-4,9-11H2;1-4,7-8H;1-5H2;2*1H3;/q;;;2*-1;+4/p-2.

What are the key properties of benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)?

benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+) has a molecular weight of 589.65 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+) is sourced from PubChem (CID 162297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).