S-(4-methylsulfonylbutyl) ethanethioate

C7H14O3S2 — CID 20657392

IUPACS-(4-methylsulfonylbutyl) ethanethioate
SMILESCC(=O)SCCCCS(C)(=O)=O
InChIInChI=1S/C7H14O3S2/c1-7(8)11-5-3-4-6-12(2,9)10/h3-6H2,1-2H3
InChIKeyOIODLFSEOBKKET-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.09
Rot. Bonds5

About S-(4-methylsulfonylbutyl) ethanethioate

S-(4-methylsulfonylbutyl) ethanethioate (PubChem CID 20657392) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is S-(4-methylsulfonylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(4-methylsulfonylbutyl) ethanethioate
PubChem CID20657392
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC NameS-(4-methylsulfonylbutyl) ethanethioate
SMILESCC(=O)SCCCCS(C)(=O)=O
InChIInChI=1S/C7H14O3S2/c1-7(8)11-5-3-4-6-12(2,9)10/h3-6H2,1-2H3
InChIKeyOIODLFSEOBKKET-UHFFFAOYSA-N
XLogP1.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylsulfonylbutyl) ethanethioate?
The IUPAC name of S-(4-methylsulfonylbutyl) ethanethioate (CID 20657392) is S-(4-methylsulfonylbutyl) ethanethioate.
What is the SMILES notation for S-(4-methylsulfonylbutyl) ethanethioate?
The canonical SMILES for S-(4-methylsulfonylbutyl) ethanethioate is CC(=O)SCCCCS(C)(=O)=O.
What is the InChIKey of S-(4-methylsulfonylbutyl) ethanethioate?
The InChIKey is OIODLFSEOBKKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-7(8)11-5-3-4-6-12(2,9)10/h3-6H2,1-2H3.
What are the key properties of S-(4-methylsulfonylbutyl) ethanethioate?
S-(4-methylsulfonylbutyl) ethanethioate has a molecular weight of 210.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylsulfonylbutyl) ethanethioate is sourced from PubChem (CID 20657392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).