1-bromo-4-diethoxyphosphorylsulfanylbenzene

C10H14BrO3PS — CID 102108060

IUPAC1-bromo-4-diethoxyphosphorylsulfanylbenzene
SMILESCCOP(=O)(OCC)Sc1ccc(Br)cc1
InChIInChI=1S/C10H14BrO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeySHMCTGHUZOVPAX-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.72
Rot. Bonds6

About 1-bromo-4-diethoxyphosphorylsulfanylbenzene

1-bromo-4-diethoxyphosphorylsulfanylbenzene (PubChem CID 102108060) has the molecular formula C10H14BrO3PS and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-bromo-4-diethoxyphosphorylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-diethoxyphosphorylsulfanylbenzene
PubChem CID102108060
Molecular FormulaC10H14BrO3PS
Molecular Weight325.16 g/mol
Exact Mass323.96
IUPAC Name1-bromo-4-diethoxyphosphorylsulfanylbenzene
SMILESCCOP(=O)(OCC)Sc1ccc(Br)cc1
InChIInChI=1S/C10H14BrO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeySHMCTGHUZOVPAX-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 54.72
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

4-diethoxyphosphorylsulfanylaniline
CID 102108061
4-diethoxyphosphorylsulfanylbenzonitrile
CID 164685616
[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
dibutoxyphosphorylsulfanylbenzene
CID 12968047
1-chloro-4-[ethoxy(ethyl)phosphoryl]sulfanylbenzene
CID 3046596
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
CID 141295018
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
[phenylmethoxy(phenylsulfanyl)phosphoryl]oxymethylbenzene
CID 90676738
[(Z)-1-(4-bromophenyl)ethylideneamino] diethyl phosphate
CID 5382095
5-(4-bromophenyl)-4-diethoxyphosphoryl-1,3-oxazole
CID 101424669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-diethoxyphosphorylsulfanylbenzene?
The IUPAC name of 1-bromo-4-diethoxyphosphorylsulfanylbenzene (CID 102108060) is 1-bromo-4-diethoxyphosphorylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-diethoxyphosphorylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-diethoxyphosphorylsulfanylbenzene is CCOP(=O)(OCC)Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-diethoxyphosphorylsulfanylbenzene?
The InChIKey is SHMCTGHUZOVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-bromo-4-diethoxyphosphorylsulfanylbenzene?
1-bromo-4-diethoxyphosphorylsulfanylbenzene has a molecular weight of 325.16 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-diethoxyphosphorylsulfanylbenzene is sourced from PubChem (CID 102108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).