(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane

C12H25O3PS2Si — CID 10783383

IUPAC(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
SMILESCCOP(=O)(OCC)C1=C([Si](C)(C)C)SCCCS1
InChIInChI=1S/C12H25O3PS2Si/c1-6-14-16(13,15-7-2)11-12(19(3,4)5)18-10-8-9-17-11/h6-10H2,1-5H3
InChIKeyRYCJDZXRDUCCJB-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.17
Rot. Bonds6

About (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane

(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane (PubChem CID 10783383) has the molecular formula C12H25O3PS2Si and a molecular weight of 340.52 g/mol. Its IUPAC name is (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane.

Molecular Properties

Compound Name(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
PubChem CID10783383
Molecular FormulaC12H25O3PS2Si
Molecular Weight340.52 g/mol
Exact Mass340.08
IUPAC Name(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
SMILESCCOP(=O)(OCC)C1=C([Si](C)(C)C)SCCCS1
InChIInChI=1S/C12H25O3PS2Si/c1-6-14-16(13,15-7-2)11-12(19(3,4)5)18-10-8-9-17-11/h6-10H2,1-5H3
InChIKeyRYCJDZXRDUCCJB-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
CID 10638548
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
CID 5325113
2-diethoxyphosphoryl-3-trimethylsilylcyclopent-2-en-1-one
CID 102131380
1-diethoxyphosphoryl-1-(1,3-dithian-2-ylidene)-3-methylbutan-2-ol
CID 10807098
N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CID 13689
5-diethoxyphosphoryl-3,4-dihydro-2H-pyran
CID 11345021
3-diethoxyphosphoryl-4-iodo-5,5-dimethyl-2H-furan
CID 15162431
1-cyclohexyl-2-diethoxyphosphoryl-2-(1,3-dithian-2-ylidene)ethanol
CID 10833657
4-diethoxyphosphoryl-N-ethylaniline
CID 23415640
5-diethoxyphosphoryl-2-(5-diethoxyphosphoryl-2-pyridinyl)pyridine
CID 53249416
(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline
CID 11849888
sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide
CID 177390146

Frequently Asked Questions

What is the IUPAC name of (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane?
The IUPAC name of (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane (CID 10783383) is (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane.
What is the SMILES notation for (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane?
The canonical SMILES for (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane is CCOP(=O)(OCC)C1=C([Si](C)(C)C)SCCCS1.
What is the InChIKey of (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane?
The InChIKey is RYCJDZXRDUCCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3PS2Si/c1-6-14-16(13,15-7-2)11-12(19(3,4)5)18-10-8-9-17-11/h6-10H2,1-5H3.
What are the key properties of (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane?
(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane has a molecular weight of 340.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane is sourced from PubChem (CID 10783383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).