dibutoxyphosphorylsulfanylbenzene

C14H23O3PS — CID 12968047

IUPACdibutoxyphosphorylsulfanylbenzene
SMILESCCCCOP(=O)(OCCCC)Sc1ccccc1
InChIInChI=1S/C14H23O3PS/c1-3-5-12-16-18(15,17-13-6-4-2)19-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
InChIKeyQPVUQEKRZPCRCH-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.52
Rot. Bonds10

About dibutoxyphosphorylsulfanylbenzene

dibutoxyphosphorylsulfanylbenzene (PubChem CID 12968047) has the molecular formula C14H23O3PS and a molecular weight of 302.38 g/mol. Its IUPAC name is dibutoxyphosphorylsulfanylbenzene.

Molecular Properties

Compound Namedibutoxyphosphorylsulfanylbenzene
PubChem CID12968047
Molecular FormulaC14H23O3PS
Molecular Weight302.38 g/mol
Exact Mass302.11
IUPAC Namedibutoxyphosphorylsulfanylbenzene
SMILESCCCCOP(=O)(OCCCC)Sc1ccccc1
InChIInChI=1S/C14H23O3PS/c1-3-5-12-16-18(15,17-13-6-4-2)19-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
InChIKeyQPVUQEKRZPCRCH-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutoxyphosphorylsulfanylbenzene?
The IUPAC name of dibutoxyphosphorylsulfanylbenzene (CID 12968047) is dibutoxyphosphorylsulfanylbenzene.
What is the SMILES notation for dibutoxyphosphorylsulfanylbenzene?
The canonical SMILES for dibutoxyphosphorylsulfanylbenzene is CCCCOP(=O)(OCCCC)Sc1ccccc1.
What is the InChIKey of dibutoxyphosphorylsulfanylbenzene?
The InChIKey is QPVUQEKRZPCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O3PS/c1-3-5-12-16-18(15,17-13-6-4-2)19-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of dibutoxyphosphorylsulfanylbenzene?
dibutoxyphosphorylsulfanylbenzene has a molecular weight of 302.38 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphorylsulfanylbenzene is sourced from PubChem (CID 12968047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).