(E)-3-methylsulfanylprop-2-enoic acid

C4H6O2S — CID 6441475

IUPAC(E)-3-methylsulfanylprop-2-enoic acid
SMILESCS/C=C/C(=O)O
InChIInChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKeyRCZLOQQOUWHMIS-NSCUHMNNSA-N
MW118.16 g/mol
LogP0.95
Rot. Bonds2

About (E)-3-methylsulfanylprop-2-enoic acid

(E)-3-methylsulfanylprop-2-enoic acid (PubChem CID 6441475) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is (E)-3-methylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methylsulfanylprop-2-enoic acid
PubChem CID6441475
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name(E)-3-methylsulfanylprop-2-enoic acid
SMILESCS/C=C/C(=O)O
InChIInChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKeyRCZLOQQOUWHMIS-NSCUHMNNSA-N
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.95
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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Related Compounds

(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
CID 154603702
(Z)-3-acetylsulfanylprop-2-enoic acid
CID 86746379
(1Z,3Z)-1-methylsulfanylpenta-1,3-dien-3-ol
CID 144731327
(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
CID 107746239
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-2-enoic acid
CID 79888780
(Z)-N-methyl-4-methylsulfanylbut-3-en-2-imine
CID 138478171
propan-2-yl (E)-3-methylsulfanylprop-2-enoate
CID 131237570
(E)-but-2-enedioic acid;iron
CID 5478817
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylsulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-methylsulfanylprop-2-enoic acid (CID 6441475) is (E)-3-methylsulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-methylsulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-methylsulfanylprop-2-enoic acid is CS/C=C/C(=O)O.
What is the InChIKey of (E)-3-methylsulfanylprop-2-enoic acid?
The InChIKey is RCZLOQQOUWHMIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+.
What are the key properties of (E)-3-methylsulfanylprop-2-enoic acid?
(E)-3-methylsulfanylprop-2-enoic acid has a molecular weight of 118.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylsulfanylprop-2-enoic acid is sourced from PubChem (CID 6441475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).