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

C7H12O3S — CID 11116580

IUPACS-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1OCCO1
InChIInChI=1S/C7H12O3S/c1-6(8)11-5-2-7-9-3-4-10-7/h7H,2-5H2,1H3
InChIKeyGDHVKVCBLDEQMW-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.03
Rot. Bonds3

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

S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate (PubChem CID 11116580) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate
PubChem CID11116580
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC NameS-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1OCCO1
InChIInChI=1S/C7H12O3S/c1-6(8)11-5-2-7-9-3-4-10-7/h7H,2-5H2,1H3
InChIKeyGDHVKVCBLDEQMW-UHFFFAOYSA-N
XLogP1.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.03
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)ethyl] ethanethioate?
The IUPAC name of S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate (CID 11116580) is S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate is CC(=O)SCCC1OCCO1.
What is the InChIKey of S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate?
The InChIKey is GDHVKVCBLDEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)11-5-2-7-9-3-4-10-7/h7H,2-5H2,1H3.
What are the key properties of S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate?
S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate has a molecular weight of 176.24 g/mol, XLogP of 1.03, 3 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)ethyl] ethanethioate is sourced from PubChem (CID 11116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).