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

C19H29O3PS3 — CID 11224253

IUPAC(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran
SMILESCCOP(=O)(OCC)C1=C(SCC)S[C@@H](SCC)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29O3PS3/c1-5-21-23(20,22-6-2)18-16(15-12-10-9-11-13-15)14-17(24-7-3)26-19(18)25-8-4/h9-13,16-17H,5-8,14H2,1-4H3/t16-,17+/m0/s1
InChIKeyIGIFLVVMWVUAMY-DLBZAZTESA-N
MW432.61 g/mol
LogP7.17
Rot. Bonds10

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

(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran (PubChem CID 11224253) has the molecular formula C19H29O3PS3 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran
PubChem CID11224253
Molecular FormulaC19H29O3PS3
Molecular Weight432.61 g/mol
Exact Mass432.10
IUPAC Name(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran
SMILESCCOP(=O)(OCC)C1=C(SCC)S[C@@H](SCC)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29O3PS3/c1-5-21-23(20,22-6-2)18-16(15-12-10-9-11-13-15)14-17(24-7-3)26-19(18)25-8-4/h9-13,16-17H,5-8,14H2,1-4H3/t16-,17+/m0/s1
InChIKeyIGIFLVVMWVUAMY-DLBZAZTESA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran?
The IUPAC name of (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran (CID 11224253) is (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran is CCOP(=O)(OCC)C1=C(SCC)S[C@@H](SCC)C[C@H]1c1ccccc1.
What is the InChIKey of (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran?
The InChIKey is IGIFLVVMWVUAMY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29O3PS3/c1-5-21-23(20,22-6-2)18-16(15-12-10-9-11-13-15)14-17(24-7-3)26-19(18)25-8-4/h9-13,16-17H,5-8,14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran?
(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran has a molecular weight of 432.61 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 11224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).