O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate

C19H29N3O3S2 — CID 118328975

IUPACO-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(CC(C)(C)C#N)N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C19H29N3O3S2/c1-4-25-18(26)27-17(22-10-6-8-16(22)24)11-14(12-19(2,3)13-20)21-9-5-7-15(21)23/h14,17H,4-12H2,1-3H3
InChIKeyFEJILDBCFZEQOY-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.31
Rot. Bonds8

About O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate

O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate (PubChem CID 118328975) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate
PubChem CID118328975
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC NameO-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(CC(C)(C)C#N)N1CCCC1=O)N1CCCC1=O
InChIInChI=1S/C19H29N3O3S2/c1-4-25-18(26)27-17(22-10-6-8-16(22)24)11-14(12-19(2,3)13-20)21-9-5-7-15(21)23/h14,17H,4-12H2,1-3H3
InChIKeyFEJILDBCFZEQOY-UHFFFAOYSA-N
XLogP3.31
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate with MolForge

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Related Compounds

O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate
CID 59790388
1-(5,5-dimethylhexan-3-yl)pyrrolidin-2-one;ethane
CID 142297493
1-(1-aminopentan-2-yl)pyrrolidin-2-one
CID 65191937
O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
CID 175622911
1-[1,2-bis(methylsulfanyl)ethyl]pyrrolidin-2-one
CID 123282095
1-(1-aminobutan-2-yl)pyrrolidin-2-one
CID 15788316
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane
CID 158708952
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanenitrile
CID 65251724
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
1-hex-5-en-3-ylpyrrolidin-2-one
CID 66716495

Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate (CID 118328975) is O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate is CCOC(=S)SC(CC(CC(C)(C)C#N)N1CCCC1=O)N1CCCC1=O.
What is the InChIKey of O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate?
The InChIKey is FEJILDBCFZEQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-4-25-18(26)27-17(22-10-6-8-16(22)24)11-14(12-19(2,3)13-20)21-9-5-7-15(21)23/h14,17H,4-12H2,1-3H3.
What are the key properties of O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate?
O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate has a molecular weight of 411.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-cyano-5-methyl-1,3-bis(2-oxopyrrolidin-1-yl)hexyl]sulfanylmethanethioate is sourced from PubChem (CID 118328975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).