2-methylprop-2-enoyloxymethanethioic S-acid

C5H6O3S — CID 175561499

IUPAC2-methylprop-2-enoyloxymethanethioic S-acid
SMILESC=C(C)C(=O)OC(=O)S
InChIInChI=1S/C5H6O3S/c1-3(2)4(6)8-5(7)9/h1H2,2H3,(H,7,9)
InChIKeyMTAVVLUOMOGGHC-UHFFFAOYSA-N
MW146.17 g/mol
LogP1.16
Rot. Bonds1

About 2-methylprop-2-enoyloxymethanethioic S-acid

2-methylprop-2-enoyloxymethanethioic S-acid (PubChem CID 175561499) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-methylprop-2-enoyloxymethanethioic S-acid.

Molecular Properties

Compound Name2-methylprop-2-enoyloxymethanethioic S-acid
PubChem CID175561499
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name2-methylprop-2-enoyloxymethanethioic S-acid
SMILESC=C(C)C(=O)OC(=O)S
InChIInChI=1S/C5H6O3S/c1-3(2)4(6)8-5(7)9/h1H2,2H3,(H,7,9)
InChIKeyMTAVVLUOMOGGHC-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174917305
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
acetyloxycarbonyl 2-methylprop-2-enoate
CID 118497661
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
methane;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
CID 174791686

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyloxymethanethioic S-acid?
The IUPAC name of 2-methylprop-2-enoyloxymethanethioic S-acid (CID 175561499) is 2-methylprop-2-enoyloxymethanethioic S-acid.
What is the SMILES notation for 2-methylprop-2-enoyloxymethanethioic S-acid?
The canonical SMILES for 2-methylprop-2-enoyloxymethanethioic S-acid is C=C(C)C(=O)OC(=O)S.
What is the InChIKey of 2-methylprop-2-enoyloxymethanethioic S-acid?
The InChIKey is MTAVVLUOMOGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3(2)4(6)8-5(7)9/h1H2,2H3,(H,7,9).
What are the key properties of 2-methylprop-2-enoyloxymethanethioic S-acid?
2-methylprop-2-enoyloxymethanethioic S-acid has a molecular weight of 146.17 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyloxymethanethioic S-acid is sourced from PubChem (CID 175561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).