S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate

C12H21NO3S — CID 166897496

IUPACS-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
SMILESCSC(=O)CCCCC(=O)NCC(=O)C(C)C
InChIInChI=1S/C12H21NO3S/c1-9(2)10(14)8-13-11(15)6-4-5-7-12(16)17-3/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyIBIUPTRLDBRBDD-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.78
Rot. Bonds8

About S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate

S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate (PubChem CID 166897496) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate.

Molecular Properties

Compound NameS-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
PubChem CID166897496
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameS-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
SMILESCSC(=O)CCCCC(=O)NCC(=O)C(C)C
InChIInChI=1S/C12H21NO3S/c1-9(2)10(14)8-13-11(15)6-4-5-7-12(16)17-3/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyIBIUPTRLDBRBDD-UHFFFAOYSA-N
XLogP1.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
S-methyl 6-[(7-methyl-6-oxooctanoyl)amino]hexanethioate
CID 137425861
N-ethyl-N'-(3-methyl-2-oxobutyl)decanediamide
CID 142455288
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
CID 146619598
6-methyl-N-(3-methyl-2-oxobutyl)octanamide;propan-1-amine
CID 144918108
13-methyl-12-oxo-N-(2-oxopropyl)tetradecanamide;molecular hydrogen
CID 169209715
(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
CID 129132634
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
CID 178008594

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate?
The IUPAC name of S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate (CID 166897496) is S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate.
What is the SMILES notation for S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate?
The canonical SMILES for S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate is CSC(=O)CCCCC(=O)NCC(=O)C(C)C.
What is the InChIKey of S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate?
The InChIKey is IBIUPTRLDBRBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(2)10(14)8-13-11(15)6-4-5-7-12(16)17-3/h9H,4-8H2,1-3H3,(H,13,15).
What are the key properties of S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate?
S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate has a molecular weight of 259.37 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate is sourced from PubChem (CID 166897496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).