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

C9H17O3PS2 — CID 5325113

IUPAC2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
SMILESCCOP(=O)(OCC)C1=CSCCCS1
InChIInChI=1S/C9H17O3PS2/c1-3-11-13(10,12-4-2)9-8-14-6-5-7-15-9/h8H,3-7H2,1-2H3
InChIKeyCTLVCUUWOMCAPI-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.92
Rot. Bonds5

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

2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine (PubChem CID 5325113) has the molecular formula C9H17O3PS2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine.

Molecular Properties

Compound Name2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
PubChem CID5325113
Molecular FormulaC9H17O3PS2
Molecular Weight268.34 g/mol
Exact Mass268.04
IUPAC Name2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
SMILESCCOP(=O)(OCC)C1=CSCCCS1
InChIInChI=1S/C9H17O3PS2/c1-3-11-13(10,12-4-2)9-8-14-6-5-7-15-9/h8H,3-7H2,1-2H3
InChIKeyCTLVCUUWOMCAPI-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
CID 10638548
1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
CID 10807098
5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 11077473
CID 11461408
CID 11461408
N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CID 13689
1-diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470
5-diethoxyphosphoryl-3,4-dihydro-2H-pyran
CID 11345021
1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
CID 10833657
2-[3,4-bis(diethoxyphosphoryl)thiophen-2-yl]-3,4-bis(diethoxyphosphoryl)thiophene
CID 86638409
3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155843
2-diethoxyphosphoryl-3-methylthiophene
CID 53363894

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine?
The IUPAC name of 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine (CID 5325113) is 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine.
What is the SMILES notation for 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine?
The canonical SMILES for 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine is CCOP(=O)(OCC)C1=CSCCCS1.
What is the InChIKey of 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine?
The InChIKey is CTLVCUUWOMCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3PS2/c1-3-11-13(10,12-4-2)9-8-14-6-5-7-15-9/h8H,3-7H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine?
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine has a molecular weight of 268.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine is sourced from PubChem (CID 5325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).