3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan

C12H19O2PS2 — CID 141022035

IUPAC3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan
SMILESCCP(=O)(CC)c1ccoc1C1SCCCS1
InChIInChI=1S/C12H19O2PS2/c1-3-15(13,4-2)10-6-7-14-11(10)12-16-8-5-9-17-12/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyKGLUOTLRDWTSEC-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.18
Rot. Bonds4

About 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan

3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan (PubChem CID 141022035) has the molecular formula C12H19O2PS2 and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan.

Molecular Properties

Compound Name3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan
PubChem CID141022035
Molecular FormulaC12H19O2PS2
Molecular Weight290.39 g/mol
Exact Mass290.06
IUPAC Name3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan
SMILESCCP(=O)(CC)c1ccoc1C1SCCCS1
InChIInChI=1S/C12H19O2PS2/c1-3-15(13,4-2)10-6-7-14-11(10)12-16-8-5-9-17-12/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyKGLUOTLRDWTSEC-UHFFFAOYSA-N
XLogP4.18
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan?
The IUPAC name of 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan (CID 141022035) is 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan.
What is the SMILES notation for 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan?
The canonical SMILES for 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan is CCP(=O)(CC)c1ccoc1C1SCCCS1.
What is the InChIKey of 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan?
The InChIKey is KGLUOTLRDWTSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2PS2/c1-3-15(13,4-2)10-6-7-14-11(10)12-16-8-5-9-17-12/h6-7,12H,3-5,8-9H2,1-2H3.
What are the key properties of 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan?
3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan has a molecular weight of 290.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethylphosphoryl-2-(1,3-dithian-2-yl)furan is sourced from PubChem (CID 141022035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).