1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione

C11H17O4PS — CID 54386851

IUPAC1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione
SMILESCCOP(=O)(OCC)c1ccc(C(=S)CC)o1
InChIInChI=1S/C11H17O4PS/c1-4-10(17)9-7-8-11(15-9)16(12,13-5-2)14-6-3/h7-8H,4-6H2,1-3H3
InChIKeyVDVXAIOLIQNRFF-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.30
Rot. Bonds7

About 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione

1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione (PubChem CID 54386851) has the molecular formula C11H17O4PS and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione.

Molecular Properties

Compound Name1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione
PubChem CID54386851
Molecular FormulaC11H17O4PS
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Name1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione
SMILESCCOP(=O)(OCC)c1ccc(C(=S)CC)o1
InChIInChI=1S/C11H17O4PS/c1-4-10(17)9-7-8-11(15-9)16(12,13-5-2)14-6-3/h7-8H,4-6H2,1-3H3
InChIKeyVDVXAIOLIQNRFF-UHFFFAOYSA-N
XLogP3.30
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-5-iodofuran
CID 22280644
2-(4-diethoxyphosphorylphenyl)acetic acid
CID 87462218
3-(5-diethoxyphosphorylfuran-2-yl)aniline
CID 22349231
5-diethoxyphosphoryl-3-(5-diethoxyphosphorylfuran-2-yl)furan-2-carbaldehyde
CID 90795466
4-(5-diethoxyphosphorylfuran-2-yl)-5-iodo-1,3-thiazol-2-amine
CID 50993144
3-[3,4-bis(diethoxyphosphoryl)phenyl]propanoic acid
CID 18519035
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035
tris(4-diethoxyphosphorylphenyl)phosphane
CID 10675951
3-[3-amino-5-(5-diethoxyphosphorylfuran-2-yl)phenoxy]-1-trimethylsilylpropan-1-one
CID 22349229
4-(5-diethoxyphosphorylfuran-2-yl)-2-methyl-5-(2-methylpropyl)-1,3-thiazole
CID 50993216
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
4-diethoxyphosphoryl-1,2-dimethylbenzene
CID 10966692

Frequently Asked Questions

What is the IUPAC name of 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione?
The IUPAC name of 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione (CID 54386851) is 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione.
What is the SMILES notation for 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione?
The canonical SMILES for 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione is CCOP(=O)(OCC)c1ccc(C(=S)CC)o1.
What is the InChIKey of 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione?
The InChIKey is VDVXAIOLIQNRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4PS/c1-4-10(17)9-7-8-11(15-9)16(12,13-5-2)14-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione?
1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione has a molecular weight of 276.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-diethoxyphosphorylfuran-2-yl)propane-1-thione is sourced from PubChem (CID 54386851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).