1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione

C10H10F2OS — CID 18786637

IUPAC1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione
SMILESOCCCC(=S)c1ccc(F)cc1F
InChIInChI=1S/C10H10F2OS/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2
InChIKeyLVAGVDQHWZDTIX-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.46
Rot. Bonds4

About 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione

1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione (PubChem CID 18786637) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione
PubChem CID18786637
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione
SMILESOCCCC(=S)c1ccc(F)cc1F
InChIInChI=1S/C10H10F2OS/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2
InChIKeyLVAGVDQHWZDTIX-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.46
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 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione?
The IUPAC name of 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione (CID 18786637) is 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione is OCCCC(=S)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione?
The InChIKey is LVAGVDQHWZDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c11-7-3-4-8(9(12)6-7)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2.
What are the key properties of 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione?
1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione has a molecular weight of 216.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-hydroxybutane-1-thione is sourced from PubChem (CID 18786637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).