methyl 2-(sulfanylmethyl)prop-2-enoate

C5H8O2S — CID 57019870

IUPACmethyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OC
InChIInChI=1S/C5H8O2S/c1-4(3-8)5(6)7-2/h8H,1,3H2,2H3
InChIKeyAWKQQGBGKRVDOT-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.65
Rot. Bonds2

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

methyl 2-(sulfanylmethyl)prop-2-enoate (PubChem CID 57019870) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is methyl 2-(sulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(sulfanylmethyl)prop-2-enoate
PubChem CID57019870
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Namemethyl 2-(sulfanylmethyl)prop-2-enoate
SMILESC=C(CS)C(=O)OC
InChIInChI=1S/C5H8O2S/c1-4(3-8)5(6)7-2/h8H,1,3H2,2H3
InChIKeyAWKQQGBGKRVDOT-UHFFFAOYSA-N
XLogP0.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.65
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 methyl 2-(sulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl 2-(sulfanylmethyl)prop-2-enoate (CID 57019870) is methyl 2-(sulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(sulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl 2-(sulfanylmethyl)prop-2-enoate is C=C(CS)C(=O)OC.
What is the InChIKey of methyl 2-(sulfanylmethyl)prop-2-enoate?
The InChIKey is AWKQQGBGKRVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(3-8)5(6)7-2/h8H,1,3H2,2H3.
What are the key properties of methyl 2-(sulfanylmethyl)prop-2-enoate?
methyl 2-(sulfanylmethyl)prop-2-enoate has a molecular weight of 132.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(sulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 57019870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).