S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate

C10H18O3S — CID 15456833

IUPACS-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate
SMILESCCC(SC(C)=O)C(C)C1OCCO1
InChIInChI=1S/C10H18O3S/c1-4-9(14-8(3)11)7(2)10-12-5-6-13-10/h7,9-10H,4-6H2,1-3H3
InChIKeyJFQLRYURXYZAAI-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.05
Rot. Bonds4

About S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate

S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate (PubChem CID 15456833) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate
PubChem CID15456833
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC NameS-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate
SMILESCCC(SC(C)=O)C(C)C1OCCO1
InChIInChI=1S/C10H18O3S/c1-4-9(14-8(3)11)7(2)10-12-5-6-13-10/h7,9-10H,4-6H2,1-3H3
InChIKeyJFQLRYURXYZAAI-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate?
The IUPAC name of S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate (CID 15456833) is S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate.
What is the SMILES notation for S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate?
The canonical SMILES for S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate is CCC(SC(C)=O)C(C)C1OCCO1.
What is the InChIKey of S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate?
The InChIKey is JFQLRYURXYZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-9(14-8(3)11)7(2)10-12-5-6-13-10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate?
S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate has a molecular weight of 218.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate is sourced from PubChem (CID 15456833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).