(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene

C18H23O3PS — CID 10545806

IUPAC(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
SMILESCCOP(=O)(OCC)SC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23O3PS/c1-3-20-22(19,21-4-2)23-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyTUQJFLMKJHVSNS-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.88
Rot. Bonds9

About (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene

(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene (PubChem CID 10545806) has the molecular formula C18H23O3PS and a molecular weight of 350.42 g/mol. Its IUPAC name is (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene.

Molecular Properties

Compound Name(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
PubChem CID10545806
Molecular FormulaC18H23O3PS
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
SMILESCCOP(=O)(OCC)SC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23O3PS/c1-3-20-22(19,21-4-2)23-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyTUQJFLMKJHVSNS-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.88
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

(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845607
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
2-diethoxyphosphorylethylbenzene
CID 3448525
(E)-N-(1-diethoxyphosphoryl-2-phenylethyl)-1-phenylmethanimine
CID 14908454
ethyl dihydrogen phosphate;N-methyl-1-phenylpropan-2-amine
CID 69021871
1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
O-methyl 1,2-diphenylethylsulfanylmethanethioate
CID 101262820
benzyl ethyl methyl phosphate
CID 152677778
(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
1-dimethoxyphosphoryl-2-phenylethanamine
CID 12504647

Frequently Asked Questions

What is the IUPAC name of (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene?
The IUPAC name of (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene (CID 10545806) is (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene.
What is the SMILES notation for (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene?
The canonical SMILES for (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene is CCOP(=O)(OCC)SC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene?
The InChIKey is TUQJFLMKJHVSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3PS/c1-3-20-22(19,21-4-2)23-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene?
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene has a molecular weight of 350.42 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene is sourced from PubChem (CID 10545806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).