3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene

C16H21O3PS2 — CID 129043553

IUPAC3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCCOP(=O)(OCC)C1(Sc2ccccc2)SC2C=CC1C2
InChIInChI=1S/C16H21O3PS2/c1-3-18-20(17,19-4-2)16(13-10-11-15(12-13)22-16)21-14-8-6-5-7-9-14/h5-11,13,15H,3-4,12H2,1-2H3
InChIKeyNVRWWNJELRQUKH-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.39
Rot. Bonds7

About 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene

3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 129043553) has the molecular formula C16H21O3PS2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID129043553
Molecular FormulaC16H21O3PS2
Molecular Weight356.45 g/mol
Exact Mass356.07
IUPAC Name3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCCOP(=O)(OCC)C1(Sc2ccccc2)SC2C=CC1C2
InChIInChI=1S/C16H21O3PS2/c1-3-18-20(17,19-4-2)16(13-10-11-15(12-13)22-16)21-14-8-6-5-7-9-14/h5-11,13,15H,3-4,12H2,1-2H3
InChIKeyNVRWWNJELRQUKH-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol
CID 129043636
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
(2R,4S)-5-diethoxyphosphoryl-2,6-bis(ethylsulfanyl)-4-phenyl-3,4-dihydro-2H-thiopyran
CID 11224253
[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
5-ethoxy-3,3-bis(phenylsulfanyl)pyrrolidin-2-one
CID 13145915
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
diethyl phenylsulfanyl phosphate
CID 141165956
[(E)-2-chloro-1-diethoxyphosphorylprop-1-enyl]sulfanylbenzene
CID 13310544
cis-(1S,2S)-1-diethoxyphosphoryl-2-methyl-N-[(1R)-1-phenylethyl]cyclopropan-1-amine
CID 10781332
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
1-[ethoxy(phenyl)phosphoryl]cyclopropane-1-carbonitrile
CID 876291
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 129043553) is 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene is CCOP(=O)(OCC)C1(Sc2ccccc2)SC2C=CC1C2.
What is the InChIKey of 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is NVRWWNJELRQUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O3PS2/c1-3-18-20(17,19-4-2)16(13-10-11-15(12-13)22-16)21-14-8-6-5-7-9-14/h5-11,13,15H,3-4,12H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 356.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-3-phenylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 129043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).