S-butan-2-yl ethanethioate

C6H12OS — CID 520113

IUPACS-butan-2-yl ethanethioate
SMILESCCC(C)SC(C)=O
InChIInChI=1S/C6H12OS/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChIKeyGZONFVAORVOWJX-UHFFFAOYSA-N
MW132.23 g/mol
LogP2.06
Rot. Bonds2

About S-butan-2-yl ethanethioate

S-butan-2-yl ethanethioate (PubChem CID 520113) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is S-butan-2-yl ethanethioate.

Molecular Properties

Compound NameS-butan-2-yl ethanethioate
PubChem CID520113
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC NameS-butan-2-yl ethanethioate
SMILESCCC(C)SC(C)=O
InChIInChI=1S/C6H12OS/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
InChIKeyGZONFVAORVOWJX-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butan-2-yl ethanethioate?
The IUPAC name of S-butan-2-yl ethanethioate (CID 520113) is S-butan-2-yl ethanethioate.
What is the SMILES notation for S-butan-2-yl ethanethioate?
The canonical SMILES for S-butan-2-yl ethanethioate is CCC(C)SC(C)=O.
What is the InChIKey of S-butan-2-yl ethanethioate?
The InChIKey is GZONFVAORVOWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3.
What are the key properties of S-butan-2-yl ethanethioate?
S-butan-2-yl ethanethioate has a molecular weight of 132.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butan-2-yl ethanethioate is sourced from PubChem (CID 520113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).