2-(methylsulfanylmethyl)prop-2-enoic acid

C5H8O2S — CID 23336173

IUPAC2-(methylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSC)C(=O)O
InChIInChI=1S/C5H8O2S/c1-4(3-8-2)5(6)7/h1,3H2,2H3,(H,6,7)
InChIKeyWYQMKWAHWMHFQY-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds3

About 2-(methylsulfanylmethyl)prop-2-enoic acid

2-(methylsulfanylmethyl)prop-2-enoic acid (PubChem CID 23336173) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)prop-2-enoic acid
PubChem CID23336173
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-(methylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSC)C(=O)O
InChIInChI=1S/C5H8O2S/c1-4(3-8-2)5(6)7/h1,3H2,2H3,(H,6,7)
InChIKeyWYQMKWAHWMHFQY-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(methylsulfanylmethyl)prop-2-enoic acid (CID 23336173) is 2-(methylsulfanylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)prop-2-enoic acid is C=C(CSC)C(=O)O.
What is the InChIKey of 2-(methylsulfanylmethyl)prop-2-enoic acid?
The InChIKey is WYQMKWAHWMHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(3-8-2)5(6)7/h1,3H2,2H3,(H,6,7).
What are the key properties of 2-(methylsulfanylmethyl)prop-2-enoic acid?
2-(methylsulfanylmethyl)prop-2-enoic acid has a molecular weight of 132.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)prop-2-enoic acid is sourced from PubChem (CID 23336173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).