[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene

C17H30O6P2S2 — CID 3047930

IUPAC[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H30O6P2S2/c1-6-20-24(18,21-7-2)17(26-10-5,25(19,22-8-3)23-9-4)27-16-14-12-11-13-15-16/h11-15H,6-10H2,1-5H3
InChIKeyJDPQNEPYEYEXTO-UHFFFAOYSA-N
MW456.50 g/mol
LogP6.68
Rot. Bonds14

About [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene

[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene (PubChem CID 3047930) has the molecular formula C17H30O6P2S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene.

Molecular Properties

Compound Name[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene
PubChem CID3047930
Molecular FormulaC17H30O6P2S2
Molecular Weight456.50 g/mol
Exact Mass456.10
IUPAC Name[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H30O6P2S2/c1-6-20-24(18,21-7-2)17(26-10-5,25(19,22-8-3)23-9-4)27-16-14-12-11-13-15-16/h11-15H,6-10H2,1-5H3
InChIKeyJDPQNEPYEYEXTO-UHFFFAOYSA-N
XLogP6.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene?
The IUPAC name of [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene (CID 3047930) is [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene.
What is the SMILES notation for [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene?
The canonical SMILES for [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene is CCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene?
The InChIKey is JDPQNEPYEYEXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6P2S2/c1-6-20-24(18,21-7-2)17(26-10-5,25(19,22-8-3)23-9-4)27-16-14-12-11-13-15-16/h11-15H,6-10H2,1-5H3.
What are the key properties of [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene?
[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene has a molecular weight of 456.50 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene is sourced from PubChem (CID 3047930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).