3-hydroxybutane-2-thione

C4H8OS — CID 22065613

IUPAC3-hydroxybutane-2-thione
SMILESCC(=S)C(C)O
InChIInChI=1S/C4H8OS/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKeyKUYFKQACWYJWCC-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.76
Rot. Bonds1

About 3-hydroxybutane-2-thione

3-hydroxybutane-2-thione (PubChem CID 22065613) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 3-hydroxybutane-2-thione.

Molecular Properties

Compound Name3-hydroxybutane-2-thione
PubChem CID22065613
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name3-hydroxybutane-2-thione
SMILESCC(=S)C(C)O
InChIInChI=1S/C4H8OS/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKeyKUYFKQACWYJWCC-UHFFFAOYSA-N
XLogP0.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutane-2-thione?
The IUPAC name of 3-hydroxybutane-2-thione (CID 22065613) is 3-hydroxybutane-2-thione.
What is the SMILES notation for 3-hydroxybutane-2-thione?
The canonical SMILES for 3-hydroxybutane-2-thione is CC(=S)C(C)O.
What is the InChIKey of 3-hydroxybutane-2-thione?
The InChIKey is KUYFKQACWYJWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-3(5)4(2)6/h3,5H,1-2H3.
What are the key properties of 3-hydroxybutane-2-thione?
3-hydroxybutane-2-thione has a molecular weight of 104.17 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutane-2-thione is sourced from PubChem (CID 22065613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).