tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate

C24H49NO6S2 — CID 162002250

IUPACtert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate
SMILESC.C.CC(=O)SCCCCC(=O)OC(C)(C)C.CC(=O)SCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S.C11H20O3S.2CH4/c1-9(13)16-8-6-7-12(5)10(14)15-11(2,3)4;1-9(12)15-8-6-5-7-10(13)14-11(2,3)4;;/h6-8H2,1-5H3;5-8H2,1-4H3;2*1H4
InChIKeyYSJFLWOKUNFZDS-UHFFFAOYSA-N
MW511.79 g/mol
LogP6.57
Rot. Bonds9

About tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate

tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate (PubChem CID 162002250) has the molecular formula C24H49NO6S2 and a molecular weight of 511.79 g/mol. Its IUPAC name is tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate.

Molecular Properties

Compound Nametert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate
PubChem CID162002250
Molecular FormulaC24H49NO6S2
Molecular Weight511.79 g/mol
Exact Mass511.30
IUPAC Nametert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate
SMILESC.C.CC(=O)SCCCCC(=O)OC(C)(C)C.CC(=O)SCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3S.C11H20O3S.2CH4/c1-9(13)16-8-6-7-12(5)10(14)15-11(2,3)4;1-9(12)15-8-6-5-7-10(13)14-11(2,3)4;;/h6-8H2,1-5H3;5-8H2,1-4H3;2*1H4
InChIKeyYSJFLWOKUNFZDS-UHFFFAOYSA-N
XLogP6.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate?
The IUPAC name of tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate (CID 162002250) is tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate.
What is the SMILES notation for tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate?
The canonical SMILES for tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate is C.C.CC(=O)SCCCCC(=O)OC(C)(C)C.CC(=O)SCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate?
The InChIKey is YSJFLWOKUNFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S.C11H20O3S.2CH4/c1-9(13)16-8-6-7-12(5)10(14)15-11(2,3)4;1-9(12)15-8-6-5-7-10(13)14-11(2,3)4;;/h6-8H2,1-5H3;5-8H2,1-4H3;2*1H4.
What are the key properties of tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate?
tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate has a molecular weight of 511.79 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate is sourced from PubChem (CID 162002250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).