S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate

C14H22O4S — CID 169121129

IUPACS-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate
SMILESCC(=O)SCCCCCC(=O)C1CCCCOC1=O
InChIInChI=1S/C14H22O4S/c1-11(15)19-10-6-2-3-8-13(16)12-7-4-5-9-18-14(12)17/h12H,2-10H2,1H3
InChIKeyCVZKXUIXNNBQHZ-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.74
Rot. Bonds7

About S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate

S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate (PubChem CID 169121129) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate
PubChem CID169121129
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC NameS-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate
SMILESCC(=O)SCCCCCC(=O)C1CCCCOC1=O
InChIInChI=1S/C14H22O4S/c1-11(15)19-10-6-2-3-8-13(16)12-7-4-5-9-18-14(12)17/h12H,2-10H2,1H3
InChIKeyCVZKXUIXNNBQHZ-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate?
The IUPAC name of S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate (CID 169121129) is S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate.
What is the SMILES notation for S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate?
The canonical SMILES for S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate is CC(=O)SCCCCCC(=O)C1CCCCOC1=O.
What is the InChIKey of S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate?
The InChIKey is CVZKXUIXNNBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-11(15)19-10-6-2-3-8-13(16)12-7-4-5-9-18-14(12)17/h12H,2-10H2,1H3.
What are the key properties of S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate?
S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate has a molecular weight of 286.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate is sourced from PubChem (CID 169121129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).