(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran

C19H28NO5PS3 — CID 101062437

IUPAC(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran
SMILESCCOP(=O)(OCC)C1=C(SCC)S[C@H](SCC)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28NO5PS3/c1-5-24-26(23,25-6-2)18-16(14-9-11-15(12-10-14)20(21)22)13-17(27-7-3)29-19(18)28-8-4/h9-12,16-17H,5-8,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFVSSWLYBJMOGME-SJORKVTESA-N
MW477.61 g/mol
LogP7.08
Rot. Bonds11

About (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran

(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran (PubChem CID 101062437) has the molecular formula C19H28NO5PS3 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran
PubChem CID101062437
Molecular FormulaC19H28NO5PS3
Molecular Weight477.61 g/mol
Exact Mass477.09
IUPAC Name(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran
SMILESCCOP(=O)(OCC)C1=C(SCC)S[C@H](SCC)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28NO5PS3/c1-5-24-26(23,25-6-2)18-16(14-9-11-15(12-10-14)20(21)22)13-17(27-7-3)29-19(18)28-8-4/h9-12,16-17H,5-8,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFVSSWLYBJMOGME-SJORKVTESA-N
XLogP7.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
1-[(1R,2S)-2-diethoxyphosphorylcyclopropyl]-4-nitrobenzene
CID 102133820
5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
CID 85180320
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
CID 12966879
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran?
The IUPAC name of (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran (CID 101062437) is (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran?
The canonical SMILES for (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran is CCOP(=O)(OCC)C1=C(SCC)S[C@H](SCC)C[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran?
The InChIKey is FVSSWLYBJMOGME-SJORKVTESA-N. The full InChI is InChI=1S/C19H28NO5PS3/c1-5-24-26(23,25-6-2)18-16(14-9-11-15(12-10-14)20(21)22)13-17(27-7-3)29-19(18)28-8-4/h9-12,16-17H,5-8,13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran?
(2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran has a molecular weight of 477.61 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 101062437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).