methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C17H31NO3S — CID 167621427

IUPACmethane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESC.CC(C)SC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C16H27NO3S.CH4/c1-11(2)13(18)8-6-5-7-9-17-15(19)10-14(16(17)20)21-12(3)4;/h11-12,14H,5-10H2,1-4H3;1H4
InChIKeyMMLZSFLUFWYSJO-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.68
Rot. Bonds9

About methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 167621427) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Namemethane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID167621427
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Namemethane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESC.CC(C)SC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C16H27NO3S.CH4/c1-11(2)13(18)8-6-5-7-9-17-15(19)10-14(16(17)20)21-12(3)4;/h11-12,14H,5-10H2,1-4H3;1H4
InChIKeyMMLZSFLUFWYSJO-UHFFFAOYSA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 167621427) is methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is C.CC(C)SC1CC(=O)N(CCCCCC(=O)C(C)C)C1=O.
What is the InChIKey of methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is MMLZSFLUFWYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S.CH4/c1-11(2)13(18)8-6-5-7-9-17-15(19)10-14(16(17)20)21-12(3)4;/h11-12,14H,5-10H2,1-4H3;1H4.
What are the key properties of methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 329.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 167621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).