ethyl 2-(sulfanylmethyl)prop-2-enoate

C6H10O2S — CID 57096380

IUPACethyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OCC
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)5(2)4-9/h9H,2-4H2,1H3
InChIKeyLUPUNWSPYHZCOH-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-(sulfanylmethyl)prop-2-enoate

ethyl 2-(sulfanylmethyl)prop-2-enoate (PubChem CID 57096380) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is ethyl 2-(sulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(sulfanylmethyl)prop-2-enoate
PubChem CID57096380
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameethyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OCC
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)5(2)4-9/h9H,2-4H2,1H3
InChIKeyLUPUNWSPYHZCOH-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(sulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(sulfanylmethyl)prop-2-enoate (CID 57096380) is ethyl 2-(sulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(sulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(sulfanylmethyl)prop-2-enoate is C=C(CS)C(=O)OCC.
What is the InChIKey of ethyl 2-(sulfanylmethyl)prop-2-enoate?
The InChIKey is LUPUNWSPYHZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-8-6(7)5(2)4-9/h9H,2-4H2,1H3.
What are the key properties of ethyl 2-(sulfanylmethyl)prop-2-enoate?
ethyl 2-(sulfanylmethyl)prop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(sulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 57096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).