S-(1-butoxyethyl) ethanethioate

C8H16O2S — CID 44721063

IUPACS-(1-butoxyethyl) ethanethioate
SMILESCCCCOC(C)SC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3
InChIKeyLTWKNWPEJBUNRW-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.43
Rot. Bonds5

About S-(1-butoxyethyl) ethanethioate

S-(1-butoxyethyl) ethanethioate (PubChem CID 44721063) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-(1-butoxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(1-butoxyethyl) ethanethioate
PubChem CID44721063
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-(1-butoxyethyl) ethanethioate
SMILESCCCCOC(C)SC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3
InChIKeyLTWKNWPEJBUNRW-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1-butoxyethyl) ethanethioate?
The IUPAC name of S-(1-butoxyethyl) ethanethioate (CID 44721063) is S-(1-butoxyethyl) ethanethioate.
What is the SMILES notation for S-(1-butoxyethyl) ethanethioate?
The canonical SMILES for S-(1-butoxyethyl) ethanethioate is CCCCOC(C)SC(C)=O.
What is the InChIKey of S-(1-butoxyethyl) ethanethioate?
The InChIKey is LTWKNWPEJBUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-5-6-10-8(3)11-7(2)9/h8H,4-6H2,1-3H3.
What are the key properties of S-(1-butoxyethyl) ethanethioate?
S-(1-butoxyethyl) ethanethioate has a molecular weight of 176.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-butoxyethyl) ethanethioate is sourced from PubChem (CID 44721063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).