ethyl 2-cyclopropyl-3-sulfanylpropanoate

C8H14O2S — CID 19767893

IUPACethyl 2-cyclopropyl-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)C1CC1
InChIInChI=1S/C8H14O2S/c1-2-10-8(9)7(5-11)6-3-4-6/h6-7,11H,2-5H2,1H3
InChIKeyMHDSCLHBAXKZNS-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2-cyclopropyl-3-sulfanylpropanoate

ethyl 2-cyclopropyl-3-sulfanylpropanoate (PubChem CID 19767893) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-sulfanylpropanoate
PubChem CID19767893
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 2-cyclopropyl-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)C1CC1
InChIInChI=1S/C8H14O2S/c1-2-10-8(9)7(5-11)6-3-4-6/h6-7,11H,2-5H2,1H3
InChIKeyMHDSCLHBAXKZNS-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.51
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-cyclopropyl-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-sulfanylpropanoate (CID 19767893) is ethyl 2-cyclopropyl-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-sulfanylpropanoate is CCOC(=O)C(CS)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-sulfanylpropanoate?
The InChIKey is MHDSCLHBAXKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-10-8(9)7(5-11)6-3-4-6/h6-7,11H,2-5H2,1H3.
What are the key properties of ethyl 2-cyclopropyl-3-sulfanylpropanoate?
ethyl 2-cyclopropyl-3-sulfanylpropanoate has a molecular weight of 174.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-sulfanylpropanoate is sourced from PubChem (CID 19767893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).