1-methylsulfanylprop-2-en-1-ol

C4H8OS — CID 88699372

IUPAC1-methylsulfanylprop-2-en-1-ol
SMILESC=CC(O)SC
InChIInChI=1S/C4H8OS/c1-3-4(5)6-2/h3-5H,1H2,2H3
InChIKeyPXWFDAYDPJZRST-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.85
Rot. Bonds2

About 1-methylsulfanylprop-2-en-1-ol

1-methylsulfanylprop-2-en-1-ol (PubChem CID 88699372) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-methylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name1-methylsulfanylprop-2-en-1-ol
PubChem CID88699372
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-methylsulfanylprop-2-en-1-ol
SMILESC=CC(O)SC
InChIInChI=1S/C4H8OS/c1-3-4(5)6-2/h3-5H,1H2,2H3
InChIKeyPXWFDAYDPJZRST-UHFFFAOYSA-N
XLogP0.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylprop-2-en-1-ol?
The IUPAC name of 1-methylsulfanylprop-2-en-1-ol (CID 88699372) is 1-methylsulfanylprop-2-en-1-ol.
What is the SMILES notation for 1-methylsulfanylprop-2-en-1-ol?
The canonical SMILES for 1-methylsulfanylprop-2-en-1-ol is C=CC(O)SC.
What is the InChIKey of 1-methylsulfanylprop-2-en-1-ol?
The InChIKey is PXWFDAYDPJZRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-3-4(5)6-2/h3-5H,1H2,2H3.
What are the key properties of 1-methylsulfanylprop-2-en-1-ol?
1-methylsulfanylprop-2-en-1-ol has a molecular weight of 104.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 88699372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).