(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile

C12H16NO2PS2 — CID 21118678

IUPAC(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
SMILESCCOP(=S)(OCC)S[C@H](C#N)c1ccccc1
InChIInChI=1S/C12H16NO2PS2/c1-3-14-16(17,15-4-2)18-12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyYUANLZKNZVUHDR-GFCCVEGCSA-N
MW301.37 g/mol
LogP4.28
Rot. Bonds7

About (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile

(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile (PubChem CID 21118678) has the molecular formula C12H16NO2PS2 and a molecular weight of 301.37 g/mol. Its IUPAC name is (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
PubChem CID21118678
Molecular FormulaC12H16NO2PS2
Molecular Weight301.37 g/mol
Exact Mass301.04
IUPAC Name(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
SMILESCCOP(=S)(OCC)S[C@H](C#N)c1ccccc1
InChIInChI=1S/C12H16NO2PS2/c1-3-14-16(17,15-4-2)18-12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyYUANLZKNZVUHDR-GFCCVEGCSA-N
XLogP4.28
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethoxy-[ethoxy(phenyl)methyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 171980085
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 21489055
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
2-[butylsulfanyl(ethoxy)phosphoryl]oxy-2-phenylacetonitrile
CID 13392543
diethoxy-[ethyl(phenyl)phosphinothioyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 12663682
2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
CID 134978369
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
1-diethoxyphosphinothioylsulfanyl-2-methylpropane-1-thiol
CID 23616274
ethyl 2-bis(methylperoxy)phosphinothioylsulfanyl-2-phenylacetate
CID 114986791
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
bis(diethoxyphosphoryl)methylbenzene
CID 11132243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile?
The IUPAC name of (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile (CID 21118678) is (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile is CCOP(=S)(OCC)S[C@H](C#N)c1ccccc1.
What is the InChIKey of (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile?
The InChIKey is YUANLZKNZVUHDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16NO2PS2/c1-3-14-16(17,15-4-2)18-12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile?
(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile has a molecular weight of 301.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile is sourced from PubChem (CID 21118678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).