S-butyl propanethioate

C7H14OS — CID 520114

IUPACS-butyl propanethioate
SMILESCCCCSC(=O)CC
InChIInChI=1S/C7H14OS/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChIKeyHLCLUPSPANPNHH-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.46
Rot. Bonds4

About S-butyl propanethioate

S-butyl propanethioate (PubChem CID 520114) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is S-butyl propanethioate.

Molecular Properties

Compound NameS-butyl propanethioate
PubChem CID520114
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameS-butyl propanethioate
SMILESCCCCSC(=O)CC
InChIInChI=1S/C7H14OS/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChIKeyHLCLUPSPANPNHH-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butyl propanethioate?
The IUPAC name of S-butyl propanethioate (CID 520114) is S-butyl propanethioate.
What is the SMILES notation for S-butyl propanethioate?
The canonical SMILES for S-butyl propanethioate is CCCCSC(=O)CC.
What is the InChIKey of S-butyl propanethioate?
The InChIKey is HLCLUPSPANPNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3.
What are the key properties of S-butyl propanethioate?
S-butyl propanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl propanethioate is sourced from PubChem (CID 520114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).