5-hydroxypent-3-ene-2-thione

C5H8OS — CID 57042772

IUPAC5-hydroxypent-3-ene-2-thione
SMILESCC(=S)C=CCO
InChIInChI=1S/C5H8OS/c1-5(7)3-2-4-6/h2-3,6H,4H2,1H3
InChIKeyYDDNCXDXWPDWOU-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.92
Rot. Bonds2

About 5-hydroxypent-3-ene-2-thione

5-hydroxypent-3-ene-2-thione (PubChem CID 57042772) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 5-hydroxypent-3-ene-2-thione.

Molecular Properties

Compound Name5-hydroxypent-3-ene-2-thione
PubChem CID57042772
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name5-hydroxypent-3-ene-2-thione
SMILESCC(=S)C=CCO
InChIInChI=1S/C5H8OS/c1-5(7)3-2-4-6/h2-3,6H,4H2,1H3
InChIKeyYDDNCXDXWPDWOU-UHFFFAOYSA-N
XLogP0.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxypent-3-ene-2-thione?
The IUPAC name of 5-hydroxypent-3-ene-2-thione (CID 57042772) is 5-hydroxypent-3-ene-2-thione.
What is the SMILES notation for 5-hydroxypent-3-ene-2-thione?
The canonical SMILES for 5-hydroxypent-3-ene-2-thione is CC(=S)C=CCO.
What is the InChIKey of 5-hydroxypent-3-ene-2-thione?
The InChIKey is YDDNCXDXWPDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-5(7)3-2-4-6/h2-3,6H,4H2,1H3.
What are the key properties of 5-hydroxypent-3-ene-2-thione?
5-hydroxypent-3-ene-2-thione has a molecular weight of 116.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypent-3-ene-2-thione is sourced from PubChem (CID 57042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).