S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate

C15H28N2O3S — CID 12769076

IUPACS-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)NCCCCCC(N)=O
InChIInChI=1S/C15H28N2O3S/c1-11(2)9-13(10-21-12(3)18)15(20)17-8-6-4-5-7-14(16)19/h11,13H,4-10H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyJBHDFNNINALOHP-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.09
Rot. Bonds11

About S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate

S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate (PubChem CID 12769076) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate
PubChem CID12769076
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameS-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)NCCCCCC(N)=O
InChIInChI=1S/C15H28N2O3S/c1-11(2)9-13(10-21-12(3)18)15(20)17-8-6-4-5-7-14(16)19/h11,13H,4-10H2,1-3H3,(H2,16,19)(H,17,20)
InChIKeyJBHDFNNINALOHP-UHFFFAOYSA-N
XLogP2.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate?
The IUPAC name of S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate (CID 12769076) is S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate.
What is the SMILES notation for S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate?
The canonical SMILES for S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate is CC(=O)SCC(CC(C)C)C(=O)NCCCCCC(N)=O.
What is the InChIKey of S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate?
The InChIKey is JBHDFNNINALOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11(2)9-13(10-21-12(3)18)15(20)17-8-6-4-5-7-14(16)19/h11,13H,4-10H2,1-3H3,(H2,16,19)(H,17,20).
What are the key properties of S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate?
S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate has a molecular weight of 316.47 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate is sourced from PubChem (CID 12769076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).