2-(3-sulfanylpropoxy)ethyl acetate

C7H14O3S — CID 171581130

IUPAC2-(3-sulfanylpropoxy)ethyl acetate
SMILESCC(=O)OCCOCCCS
InChIInChI=1S/C7H14O3S/c1-7(8)10-5-4-9-3-2-6-11/h11H,2-6H2,1H3
InChIKeyZJHVMQHALNEFPQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.89
Rot. Bonds6

About 2-(3-sulfanylpropoxy)ethyl acetate

2-(3-sulfanylpropoxy)ethyl acetate (PubChem CID 171581130) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-(3-sulfanylpropoxy)ethyl acetate.

Molecular Properties

Compound Name2-(3-sulfanylpropoxy)ethyl acetate
PubChem CID171581130
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-(3-sulfanylpropoxy)ethyl acetate
SMILESCC(=O)OCCOCCCS
InChIInChI=1S/C7H14O3S/c1-7(8)10-5-4-9-3-2-6-11/h11H,2-6H2,1H3
InChIKeyZJHVMQHALNEFPQ-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylpropoxy)ethyl acetate?
The IUPAC name of 2-(3-sulfanylpropoxy)ethyl acetate (CID 171581130) is 2-(3-sulfanylpropoxy)ethyl acetate.
What is the SMILES notation for 2-(3-sulfanylpropoxy)ethyl acetate?
The canonical SMILES for 2-(3-sulfanylpropoxy)ethyl acetate is CC(=O)OCCOCCCS.
What is the InChIKey of 2-(3-sulfanylpropoxy)ethyl acetate?
The InChIKey is ZJHVMQHALNEFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(8)10-5-4-9-3-2-6-11/h11H,2-6H2,1H3.
What are the key properties of 2-(3-sulfanylpropoxy)ethyl acetate?
2-(3-sulfanylpropoxy)ethyl acetate has a molecular weight of 178.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropoxy)ethyl acetate is sourced from PubChem (CID 171581130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).