S-(3-methylsulfonylcyclopentyl) ethanethioate

C8H14O3S2 — CID 54020025

IUPACS-(3-methylsulfonylcyclopentyl) ethanethioate
SMILESCC(=O)SC1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C8H14O3S2/c1-6(9)12-7-3-4-8(5-7)13(2,10)11/h7-8H,3-5H2,1-2H3
InChIKeyKYGXBMPBMHGOSK-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.23
Rot. Bonds2

About S-(3-methylsulfonylcyclopentyl) ethanethioate

S-(3-methylsulfonylcyclopentyl) ethanethioate (PubChem CID 54020025) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is S-(3-methylsulfonylcyclopentyl) ethanethioate.

Molecular Properties

Compound NameS-(3-methylsulfonylcyclopentyl) ethanethioate
PubChem CID54020025
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC NameS-(3-methylsulfonylcyclopentyl) ethanethioate
SMILESCC(=O)SC1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C8H14O3S2/c1-6(9)12-7-3-4-8(5-7)13(2,10)11/h7-8H,3-5H2,1-2H3
InChIKeyKYGXBMPBMHGOSK-UHFFFAOYSA-N
XLogP1.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.23
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-(3-methylsulfonylcyclopentyl) ethanethioate?
The IUPAC name of S-(3-methylsulfonylcyclopentyl) ethanethioate (CID 54020025) is S-(3-methylsulfonylcyclopentyl) ethanethioate.
What is the SMILES notation for S-(3-methylsulfonylcyclopentyl) ethanethioate?
The canonical SMILES for S-(3-methylsulfonylcyclopentyl) ethanethioate is CC(=O)SC1CCC(S(C)(=O)=O)C1.
What is the InChIKey of S-(3-methylsulfonylcyclopentyl) ethanethioate?
The InChIKey is KYGXBMPBMHGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-6(9)12-7-3-4-8(5-7)13(2,10)11/h7-8H,3-5H2,1-2H3.
What are the key properties of S-(3-methylsulfonylcyclopentyl) ethanethioate?
S-(3-methylsulfonylcyclopentyl) ethanethioate has a molecular weight of 222.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylsulfonylcyclopentyl) ethanethioate is sourced from PubChem (CID 54020025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).