1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene

C15H25O3PS — CID 11726833

IUPAC1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1ccc(SC(C)(C)C)cc1)OCC
InChIInChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)12-13-8-10-14(11-9-13)20-15(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyJGJRRKHUUMHRLI-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.34
Rot. Bonds7

About 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene

1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene (PubChem CID 11726833) has the molecular formula C15H25O3PS and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene
PubChem CID11726833
Molecular FormulaC15H25O3PS
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1ccc(SC(C)(C)C)cc1)OCC
InChIInChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)12-13-8-10-14(11-9-13)20-15(3,4)5/h8-11H,6-7,12H2,1-5H3
InChIKeyJGJRRKHUUMHRLI-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl phenylthiomethylphosphonate
CID 99227
Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
CID 4193599
Phosphorodithioic acid, O,O-diethyl S-(p-tolyl) ester
CID 70377
Phosphoric acid, (1-(benzylthio)vinyl) diethyl ester
CID 75773
Phosphorothioic acid, O-ethyl S-(4-methylphenyl) ester
CID 116062
Phosphorothioic acid, O,O-dimethyl S-(5-methyl-2-(methylthio)benzyl) ester
CID 201979
Phosphonodithioic acid, ethyl-, O-ethyl S-(4-methylphenyl) ester
CID 23616808
Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
Diethyl (phenylthiomethyl-13C)phosphonate
CID 87229060
S-(2-diethoxyphosphoryl-4-phenylbutyl) ethanethioate
CID 137651465
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
1-Diethoxyphosphorylsulfanyl-4-methylbenzene
CID 6422588

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene?
The IUPAC name of 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene (CID 11726833) is 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene is CCOP(=O)(Cc1ccc(SC(C)(C)C)cc1)OCC.
What is the InChIKey of 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene?
The InChIKey is JGJRRKHUUMHRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O3PS/c1-6-17-19(16,18-7-2)12-13-8-10-14(11-9-13)20-15(3,4)5/h8-11H,6-7,12H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene?
1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene has a molecular weight of 316.40 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-(diethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 11726833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).