methanethiol;prop-2-enoic acid

C4H8O2S — CID 158379466

IUPACmethanethiol;prop-2-enoic acid
SMILESC=CC(=O)O.CS
InChIInChI=1S/C3H4O2.CH4S/c1-2-3(4)5;1-2/h2H,1H2,(H,4,5);2H,1H3
InChIKeyGVPMKPGJWZUCRG-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.80
Rot. Bonds1

About methanethiol;prop-2-enoic acid

methanethiol;prop-2-enoic acid (PubChem CID 158379466) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is methanethiol;prop-2-enoic acid.

Molecular Properties

Compound Namemethanethiol;prop-2-enoic acid
PubChem CID158379466
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Namemethanethiol;prop-2-enoic acid
SMILESC=CC(=O)O.CS
InChIInChI=1S/C3H4O2.CH4S/c1-2-3(4)5;1-2/h2H,1H2,(H,4,5);2H,1H3
InChIKeyGVPMKPGJWZUCRG-UHFFFAOYSA-N
XLogP0.80
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanol;prop-2-enoic acid
CID 159043362
prop-2-enoic acid;sulfanol
CID 159751366
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
lutetium;tris(prop-2-enoic acid)
CID 168865611
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;hydrochloride
CID 22354205
prop-2-enoic acid;hexahydrate
CID 172682107

Frequently Asked Questions

What is the IUPAC name of methanethiol;prop-2-enoic acid?
The IUPAC name of methanethiol;prop-2-enoic acid (CID 158379466) is methanethiol;prop-2-enoic acid.
What is the SMILES notation for methanethiol;prop-2-enoic acid?
The canonical SMILES for methanethiol;prop-2-enoic acid is C=CC(=O)O.CS.
What is the InChIKey of methanethiol;prop-2-enoic acid?
The InChIKey is GVPMKPGJWZUCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.CH4S/c1-2-3(4)5;1-2/h2H,1H2,(H,4,5);2H,1H3.
What are the key properties of methanethiol;prop-2-enoic acid?
methanethiol;prop-2-enoic acid has a molecular weight of 120.17 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;prop-2-enoic acid is sourced from PubChem (CID 158379466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).