diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane

C17H26O3P2S — CID 59771854

IUPACdiethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane
SMILESC=C(PP(=O)(OCC)OCC)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C17H26O3P2S/c1-6-19-22(18,20-7-2)21-13(3)14-8-9-16-15(12-14)17(4,5)10-11-23-16/h8-9,12,21H,3,6-7,10-11H2,1-2,4-5H3
InChIKeyKXVLEWHTUICNLB-UHFFFAOYSA-N
MW372.41 g/mol
LogP6.29
Rot. Bonds7

About diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane

diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane (PubChem CID 59771854) has the molecular formula C17H26O3P2S and a molecular weight of 372.41 g/mol. Its IUPAC name is diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane.

Molecular Properties

Compound Namediethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane
PubChem CID59771854
Molecular FormulaC17H26O3P2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Namediethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane
SMILESC=C(PP(=O)(OCC)OCC)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C17H26O3P2S/c1-6-19-22(18,20-7-2)21-13(3)14-8-9-16-15(12-14)17(4,5)10-11-23-16/h8-9,12,21H,3,6-7,10-11H2,1-2,4-5H3
InChIKeyKXVLEWHTUICNLB-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 56.29
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 diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane?
The IUPAC name of diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane (CID 59771854) is diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane.
What is the SMILES notation for diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane?
The canonical SMILES for diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane is C=C(PP(=O)(OCC)OCC)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane?
The InChIKey is KXVLEWHTUICNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3P2S/c1-6-19-22(18,20-7-2)21-13(3)14-8-9-16-15(12-14)17(4,5)10-11-23-16/h8-9,12,21H,3,6-7,10-11H2,1-2,4-5H3.
What are the key properties of diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane?
diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane has a molecular weight of 372.41 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethenyl]phosphane is sourced from PubChem (CID 59771854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).