[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene

C14H23O3PS2 — CID 10427017

IUPAC[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccccc1)SC(C)C
InChIInChI=1S/C14H23O3PS2/c1-5-16-18(15,17-6-2)14(19-12(3)4)20-13-10-8-7-9-11-13/h7-12,14H,5-6H2,1-4H3
InChIKeyRTHLMFQOVCWERP-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.47
Rot. Bonds9

About [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene

[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene (PubChem CID 10427017) has the molecular formula C14H23O3PS2 and a molecular weight of 334.44 g/mol. Its IUPAC name is [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene
PubChem CID10427017
Molecular FormulaC14H23O3PS2
Molecular Weight334.44 g/mol
Exact Mass334.08
IUPAC Name[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene
SMILESCCOP(=O)(OCC)C(Sc1ccccc1)SC(C)C
InChIInChI=1S/C14H23O3PS2/c1-5-16-18(15,17-6-2)14(19-12(3)4)20-13-10-8-7-9-11-13/h7-12,14H,5-6H2,1-4H3
InChIKeyRTHLMFQOVCWERP-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene?
The IUPAC name of [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene (CID 10427017) is [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene is CCOP(=O)(OCC)C(Sc1ccccc1)SC(C)C.
What is the InChIKey of [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is RTHLMFQOVCWERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O3PS2/c1-5-16-18(15,17-6-2)14(19-12(3)4)20-13-10-8-7-9-11-13/h7-12,14H,5-6H2,1-4H3.
What are the key properties of [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene?
[diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 334.44 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(propan-2-ylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 10427017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).