3-decanoyl-1,3-thiazepan-2-one

C15H27NO2S — CID 18702582

IUPAC3-decanoyl-1,3-thiazepan-2-one
SMILESCCCCCCCCCC(=O)N1CCCCSC1=O
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13-19-15(16)18/h2-13H2,1H3
InChIKeyGJAARMMXUYSANL-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.60
Rot. Bonds8

About 3-decanoyl-1,3-thiazepan-2-one

3-decanoyl-1,3-thiazepan-2-one (PubChem CID 18702582) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 3-decanoyl-1,3-thiazepan-2-one.

Molecular Properties

Compound Name3-decanoyl-1,3-thiazepan-2-one
PubChem CID18702582
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name3-decanoyl-1,3-thiazepan-2-one
SMILESCCCCCCCCCC(=O)N1CCCCSC1=O
InChIInChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13-19-15(16)18/h2-13H2,1H3
InChIKeyGJAARMMXUYSANL-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-decanoyl-1,3-thiazepan-2-one?
The IUPAC name of 3-decanoyl-1,3-thiazepan-2-one (CID 18702582) is 3-decanoyl-1,3-thiazepan-2-one.
What is the SMILES notation for 3-decanoyl-1,3-thiazepan-2-one?
The canonical SMILES for 3-decanoyl-1,3-thiazepan-2-one is CCCCCCCCCC(=O)N1CCCCSC1=O.
What is the InChIKey of 3-decanoyl-1,3-thiazepan-2-one?
The InChIKey is GJAARMMXUYSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13-19-15(16)18/h2-13H2,1H3.
What are the key properties of 3-decanoyl-1,3-thiazepan-2-one?
3-decanoyl-1,3-thiazepan-2-one has a molecular weight of 285.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyl-1,3-thiazepan-2-one is sourced from PubChem (CID 18702582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).