S-(1,4-dioxoheptan-3-yl) ethanethioate

C9H14O3S — CID 71363968

IUPACS-(1,4-dioxoheptan-3-yl) ethanethioate
SMILESCCCC(=O)C(CC=O)SC(C)=O
InChIInChI=1S/C9H14O3S/c1-3-4-8(12)9(5-6-10)13-7(2)11/h6,9H,3-5H2,1-2H3
InChIKeyOJTFZHVGDPAPDK-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.59
Rot. Bonds6

About S-(1,4-dioxoheptan-3-yl) ethanethioate

S-(1,4-dioxoheptan-3-yl) ethanethioate (PubChem CID 71363968) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is S-(1,4-dioxoheptan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,4-dioxoheptan-3-yl) ethanethioate
PubChem CID71363968
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC NameS-(1,4-dioxoheptan-3-yl) ethanethioate
SMILESCCCC(=O)C(CC=O)SC(C)=O
InChIInChI=1S/C9H14O3S/c1-3-4-8(12)9(5-6-10)13-7(2)11/h6,9H,3-5H2,1-2H3
InChIKeyOJTFZHVGDPAPDK-UHFFFAOYSA-N
XLogP1.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,4-dioxoheptan-3-yl) ethanethioate?
The IUPAC name of S-(1,4-dioxoheptan-3-yl) ethanethioate (CID 71363968) is S-(1,4-dioxoheptan-3-yl) ethanethioate.
What is the SMILES notation for S-(1,4-dioxoheptan-3-yl) ethanethioate?
The canonical SMILES for S-(1,4-dioxoheptan-3-yl) ethanethioate is CCCC(=O)C(CC=O)SC(C)=O.
What is the InChIKey of S-(1,4-dioxoheptan-3-yl) ethanethioate?
The InChIKey is OJTFZHVGDPAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-4-8(12)9(5-6-10)13-7(2)11/h6,9H,3-5H2,1-2H3.
What are the key properties of S-(1,4-dioxoheptan-3-yl) ethanethioate?
S-(1,4-dioxoheptan-3-yl) ethanethioate has a molecular weight of 202.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,4-dioxoheptan-3-yl) ethanethioate is sourced from PubChem (CID 71363968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).