S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate

C17H29O5PS — CID 134933099

IUPACS-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate
SMILESCCOP(=O)(OCC)O/C(=C\SC(=O)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H29O5PS/c1-6-20-23(19,21-7-2)22-15(14-11-9-8-10-12-14)13-24-16(18)17(3,4)5/h11,13H,6-10,12H2,1-5H3/b15-13-
InChIKeyILIRWNRURJOXQV-SQFISAMPSA-N
MW376.46 g/mol
LogP5.83
Rot. Bonds8

About S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate

S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate (PubChem CID 134933099) has the molecular formula C17H29O5PS and a molecular weight of 376.46 g/mol. Its IUPAC name is S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate
PubChem CID134933099
Molecular FormulaC17H29O5PS
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC NameS-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate
SMILESCCOP(=O)(OCC)O/C(=C\SC(=O)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H29O5PS/c1-6-20-23(19,21-7-2)22-15(14-11-9-8-10-12-14)13-24-16(18)17(3,4)5/h11,13H,6-10,12H2,1-5H3/b15-13-
InChIKeyILIRWNRURJOXQV-SQFISAMPSA-N
XLogP5.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

[(Z)-1-(cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethenyl] diethyl phosphate
CID 135068360
[(Z)-1-(cyclohexen-1-yl)-2-diphenoxyphosphorylsulfanylethenyl] diethyl phosphate
CID 134931910
cyclohexen-1-yl(diethoxyphosphoryl)methanone
CID 13278398
1-(cyclohexen-1-yl)-2-diethoxyphosphorylselanylethanone
CID 100960928
1-[(Z)-1-chloro-2-diethoxyphosphorylethenyl]cyclohexene
CID 12672249
ethyl cycloundecene-1-carboxylate
CID 154164177
2,2-dimethylpropanoyl cyclohexene-1-carboxylate
CID 101420959
ethyl (Z)-4-chloro-3-(cyclohexen-1-yl)-2-oxobut-3-enoate
CID 24854476
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
CID 134964735
1-(cycloocten-1-yl)-2-ethoxyethanone
CID 106651939
2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone
CID 106651877

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate (CID 134933099) is S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate is CCOP(=O)(OCC)O/C(=C\SC(=O)C(C)(C)C)C1=CCCCC1.
What is the InChIKey of S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate?
The InChIKey is ILIRWNRURJOXQV-SQFISAMPSA-N. The full InChI is InChI=1S/C17H29O5PS/c1-6-20-23(19,21-7-2)22-15(14-11-9-8-10-12-14)13-24-16(18)17(3,4)5/h11,13H,6-10,12H2,1-5H3/b15-13-.
What are the key properties of S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate?
S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate has a molecular weight of 376.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-2-(cyclohexen-1-yl)-2-diethoxyphosphoryloxyethenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 134933099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).