S-tert-butyl propanethioate

C7H14OS — CID 10374582

IUPACS-tert-butyl propanethioate
SMILESCCC(=O)SC(C)(C)C
InChIInChI=1S/C7H14OS/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
InChIKeyJEGFJPIEPWLJJM-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.45
Rot. Bonds1

About S-tert-butyl propanethioate

S-tert-butyl propanethioate (PubChem CID 10374582) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is S-tert-butyl propanethioate.

Molecular Properties

Compound NameS-tert-butyl propanethioate
PubChem CID10374582
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameS-tert-butyl propanethioate
SMILESCCC(=O)SC(C)(C)C
InChIInChI=1S/C7H14OS/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
InChIKeyJEGFJPIEPWLJJM-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.45
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-tert-butyl propanethioate?
The IUPAC name of S-tert-butyl propanethioate (CID 10374582) is S-tert-butyl propanethioate.
What is the SMILES notation for S-tert-butyl propanethioate?
The canonical SMILES for S-tert-butyl propanethioate is CCC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl propanethioate?
The InChIKey is JEGFJPIEPWLJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3.
What are the key properties of S-tert-butyl propanethioate?
S-tert-butyl propanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl propanethioate is sourced from PubChem (CID 10374582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).