2-methylprop-2-enal;propane-1-thiol

C7H14OS — CID 88711482

IUPAC2-methylprop-2-enal;propane-1-thiol
SMILESC=C(C)C=O.CCCS
InChIInChI=1S/C4H6O.C3H8S/c1-4(2)3-5;1-2-3-4/h3H,1H2,2H3;4H,2-3H2,1H3
InChIKeyHUWDLIKXVSXAPE-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.09
Rot. Bonds2

About 2-methylprop-2-enal;propane-1-thiol

2-methylprop-2-enal;propane-1-thiol (PubChem CID 88711482) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-methylprop-2-enal;propane-1-thiol.

Molecular Properties

Compound Name2-methylprop-2-enal;propane-1-thiol
PubChem CID88711482
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-methylprop-2-enal;propane-1-thiol
SMILESC=C(C)C=O.CCCS
InChIInChI=1S/C4H6O.C3H8S/c1-4(2)3-5;1-2-3-4/h3H,1H2,2H3;4H,2-3H2,1H3
InChIKeyHUWDLIKXVSXAPE-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 22065553
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CID 173455784
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CID 158176864
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CID 144696365
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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enal;propane-1-thiol?
The IUPAC name of 2-methylprop-2-enal;propane-1-thiol (CID 88711482) is 2-methylprop-2-enal;propane-1-thiol.
What is the SMILES notation for 2-methylprop-2-enal;propane-1-thiol?
The canonical SMILES for 2-methylprop-2-enal;propane-1-thiol is C=C(C)C=O.CCCS.
What is the InChIKey of 2-methylprop-2-enal;propane-1-thiol?
The InChIKey is HUWDLIKXVSXAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C3H8S/c1-4(2)3-5;1-2-3-4/h3H,1H2,2H3;4H,2-3H2,1H3.
What are the key properties of 2-methylprop-2-enal;propane-1-thiol?
2-methylprop-2-enal;propane-1-thiol has a molecular weight of 146.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enal;propane-1-thiol is sourced from PubChem (CID 88711482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).