1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene

C15H25O3PS — CID 10734202

IUPAC1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene
SMILESCCOP(=O)(OCC)c1ccccc1CSC(C)(C)C
InChIInChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)14-11-9-8-10-13(14)12-20-15(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyNAHOKKDXHGZYGE-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.61
Rot. Bonds7

About 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene

1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene (PubChem CID 10734202) has the molecular formula C15H25O3PS and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene
PubChem CID10734202
Molecular FormulaC15H25O3PS
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene
SMILESCCOP(=O)(OCC)c1ccccc1CSC(C)(C)C
InChIInChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)14-11-9-8-10-13(14)12-20-15(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyNAHOKKDXHGZYGE-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene (CID 10734202) is 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene is CCOP(=O)(OCC)c1ccccc1CSC(C)(C)C.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene?
The InChIKey is NAHOKKDXHGZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)14-11-9-8-10-13(14)12-20-15(3,4)5/h8-11H,6-7,12H2,1-5H3.
What are the key properties of 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene?
1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene has a molecular weight of 316.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-2-diethoxyphosphorylbenzene is sourced from PubChem (CID 10734202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).