[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene

C17H21O2PS — CID 161044243

IUPAC[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene
SMILESCCOP(=O)(CCSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21O2PS/c1-2-19-20(18,15-16-9-5-3-6-10-16)13-14-21-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
InChIKeyIDNMMNNBKCMHQD-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.29
Rot. Bonds8

About [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene

[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene (PubChem CID 161044243) has the molecular formula C17H21O2PS and a molecular weight of 320.39 g/mol. Its IUPAC name is [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene.

Molecular Properties

Compound Name[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene
PubChem CID161044243
Molecular FormulaC17H21O2PS
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene
SMILESCCOP(=O)(CCSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21O2PS/c1-2-19-20(18,15-16-9-5-3-6-10-16)13-14-21-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3
InChIKeyIDNMMNNBKCMHQD-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
CID 11683306
[benzyl(methoxy)phosphoryl]methanol
CID 54224349
2-diethoxyphosphorylethylbenzene
CID 3448525
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
diethyl phenylsulfanyl phosphate
CID 141165956
N-[(benzylamino)-ethoxyphosphoryl]-1-phenylmethanamine
CID 13438203
[ethoxy(1-phenylethenoxy)phosphoryl]methylbenzene
CID 11324093
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131

Frequently Asked Questions

What is the IUPAC name of [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene?
The IUPAC name of [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene (CID 161044243) is [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene.
What is the SMILES notation for [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene?
The canonical SMILES for [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene is CCOP(=O)(CCSc1ccccc1)Cc1ccccc1.
What is the InChIKey of [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene?
The InChIKey is IDNMMNNBKCMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O2PS/c1-2-19-20(18,15-16-9-5-3-6-10-16)13-14-21-17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3.
What are the key properties of [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene?
[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene has a molecular weight of 320.39 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene is sourced from PubChem (CID 161044243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).