1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol

C13H25O4PS2 — CID 10807098

IUPAC1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
SMILESCCOP(=O)(OCC)C(=C1SCCCS1)C(O)C(C)C
InChIInChI=1S/C13H25O4PS2/c1-5-16-18(15,17-6-2)12(11(14)10(3)4)13-19-8-7-9-20-13/h10-11,14H,5-9H2,1-4H3
InChIKeyHDWFGJJSFJLUDQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.31
Rot. Bonds7

About 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol

1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol (PubChem CID 10807098) has the molecular formula C13H25O4PS2 and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
PubChem CID10807098
Molecular FormulaC13H25O4PS2
Molecular Weight340.45 g/mol
Exact Mass340.09
IUPAC Name1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
SMILESCCOP(=O)(OCC)C(=C1SCCCS1)C(O)C(C)C
InChIInChI=1S/C13H25O4PS2/c1-5-16-18(15,17-6-2)12(11(14)10(3)4)13-19-8-7-9-20-13/h10-11,14H,5-9H2,1-4H3
InChIKeyHDWFGJJSFJLUDQ-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
CID 10833657
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
CID 5325113
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631
(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
CID 10783383
bis(diethoxyphosphoryl)methanimine
CID 87803281
ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate
CID 14202437
2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
CID 10638548
cyclohexylidene(diethoxyphosphoryl)methanamine
CID 21082823
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
1-diethoxyphosphoryl-N-propan-2-ylethanimine
CID 151285044
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol?
The IUPAC name of 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol (CID 10807098) is 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol.
What is the SMILES notation for 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol?
The canonical SMILES for 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol is CCOP(=O)(OCC)C(=C1SCCCS1)C(O)C(C)C.
What is the InChIKey of 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol?
The InChIKey is HDWFGJJSFJLUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4PS2/c1-5-16-18(15,17-6-2)12(11(14)10(3)4)13-19-8-7-9-20-13/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol?
1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol has a molecular weight of 340.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol is sourced from PubChem (CID 10807098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).