1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)

C29H51NO4S2 — CID 101452670

IUPAC1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)
SMILESCCCCCCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)CC(C)(C)C)C(=O)SC(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C29H51NO4S2/c1-12-13-14-15-16-30-21(31)17-20(23(30)32)22(24(33)35-28(8,9)18-26(2,3)4)25(34)36-29(10,11)19-27(5,6)7/h20,22H,12-19H2,1-11H3/t20-/m0/s1
InChIKeyHENJVLHFGFWWQB-FQEVSTJZSA-N
MW541.86 g/mol
LogP7.51
Rot. Bonds12

About 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)

1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) (PubChem CID 101452670) has the molecular formula C29H51NO4S2 and a molecular weight of 541.86 g/mol. Its IUPAC name is 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate).

Molecular Properties

Compound Name1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)
PubChem CID101452670
Molecular FormulaC29H51NO4S2
Molecular Weight541.86 g/mol
Exact Mass541.33
IUPAC Name1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)
SMILESCCCCCCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)CC(C)(C)C)C(=O)SC(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C29H51NO4S2/c1-12-13-14-15-16-30-21(31)17-20(23(30)32)22(24(33)35-28(8,9)18-26(2,3)4)25(34)36-29(10,11)19-27(5,6)7/h20,22H,12-19H2,1-11H3/t20-/m0/s1
InChIKeyHENJVLHFGFWWQB-FQEVSTJZSA-N
XLogP7.51
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) with MolForge

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Related Compounds

S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
CID 101452677
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate
CID 101452678
1-[4-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)butyl]-3-propan-2-ylpyrrolidine-2,5-dione;ethane
CID 164585932
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
CID 14148376

Frequently Asked Questions

What is the IUPAC name of 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)?
The IUPAC name of 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) (CID 101452670) is 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate).
What is the SMILES notation for 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)?
The canonical SMILES for 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) is CCCCCCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)CC(C)(C)C)C(=O)SC(C)(C)CC(C)(C)C)C1=O.
What is the InChIKey of 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)?
The InChIKey is HENJVLHFGFWWQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H51NO4S2/c1-12-13-14-15-16-30-21(31)17-20(23(30)32)22(24(33)35-28(8,9)18-26(2,3)4)25(34)36-29(10,11)19-27(5,6)7/h20,22H,12-19H2,1-11H3/t20-/m0/s1.
What are the key properties of 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)?
1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) has a molecular weight of 541.86 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate) is sourced from PubChem (CID 101452670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).