2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine

C12H21O3PS2 — CID 10638548

IUPAC2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
SMILESC=CCC1=C(P(=O)(OCC)OCC)SCCCS1
InChIInChI=1S/C12H21O3PS2/c1-4-8-11-12(18-10-7-9-17-11)16(13,14-5-2)15-6-3/h4H,1,5-10H2,2-3H3
InChIKeyBHLUIXJZPHTBPP-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.87
Rot. Bonds7

About 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine

2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine (PubChem CID 10638548) has the molecular formula C12H21O3PS2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
PubChem CID10638548
Molecular FormulaC12H21O3PS2
Molecular Weight308.40 g/mol
Exact Mass308.07
IUPAC Name2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
SMILESC=CCC1=C(P(=O)(OCC)OCC)SCCCS1
InChIInChI=1S/C12H21O3PS2/c1-4-8-11-12(18-10-7-9-17-11)16(13,14-5-2)15-6-3/h4H,1,5-10H2,2-3H3
InChIKeyBHLUIXJZPHTBPP-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
CID 10783383
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
CID 5325113
2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
CID 12966348
1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine
CID 59127622
3-diethoxyphosphorylprop-1-ene
CID 573014
1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
CID 10807098
N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CID 13689
ethoxy(prop-2-enyl)phosphinate
CID 71365133
5-diethoxyphosphoryl-3,4-dihydro-2H-pyran
CID 11345021
1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
CID 10833657
sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide
CID 177390146
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
CID 123953131

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine?
The IUPAC name of 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine (CID 10638548) is 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine.
What is the SMILES notation for 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine?
The canonical SMILES for 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine is C=CCC1=C(P(=O)(OCC)OCC)SCCCS1.
What is the InChIKey of 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine?
The InChIKey is BHLUIXJZPHTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O3PS2/c1-4-8-11-12(18-10-7-9-17-11)16(13,14-5-2)15-6-3/h4H,1,5-10H2,2-3H3.
What are the key properties of 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine?
2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine has a molecular weight of 308.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine is sourced from PubChem (CID 10638548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).