ethyl 2-sulfanylbutanoate

C6H12O2S — CID 13182665

IUPACethyl 2-sulfanylbutanoate
SMILESCCOC(=O)C(S)CC
InChIInChI=1S/C6H12O2S/c1-3-5(9)6(7)8-4-2/h5,9H,3-4H2,1-2H3
InChIKeyPVWKSDFVGFGMKY-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.26
Rot. Bonds3

About ethyl 2-sulfanylbutanoate

ethyl 2-sulfanylbutanoate (PubChem CID 13182665) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is ethyl 2-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-sulfanylbutanoate
PubChem CID13182665
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Nameethyl 2-sulfanylbutanoate
SMILESCCOC(=O)C(S)CC
InChIInChI=1S/C6H12O2S/c1-3-5(9)6(7)8-4-2/h5,9H,3-4H2,1-2H3
InChIKeyPVWKSDFVGFGMKY-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylbutanoate?
The IUPAC name of ethyl 2-sulfanylbutanoate (CID 13182665) is ethyl 2-sulfanylbutanoate.
What is the SMILES notation for ethyl 2-sulfanylbutanoate?
The canonical SMILES for ethyl 2-sulfanylbutanoate is CCOC(=O)C(S)CC.
What is the InChIKey of ethyl 2-sulfanylbutanoate?
The InChIKey is PVWKSDFVGFGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5(9)6(7)8-4-2/h5,9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-sulfanylbutanoate?
ethyl 2-sulfanylbutanoate has a molecular weight of 148.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylbutanoate is sourced from PubChem (CID 13182665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).