S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate

C14H27Cl2O4PS — CID 10475655

IUPACS-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
SMILESCCCCCCCC(=O)S[C@H](COCCC)COP(=O)(Cl)Cl
InChIInChI=1S/C14H27Cl2O4PS/c1-3-5-6-7-8-9-14(17)22-13(11-19-10-4-2)12-20-21(15,16)18/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyJSCPYHSVYPVMKX-CYBMUJFWSA-N
MW393.31 g/mol
LogP6.00
Rot. Bonds14

About S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate

S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate (PubChem CID 10475655) has the molecular formula C14H27Cl2O4PS and a molecular weight of 393.31 g/mol. Its IUPAC name is S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate.

Molecular Properties

Compound NameS-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
PubChem CID10475655
Molecular FormulaC14H27Cl2O4PS
Molecular Weight393.31 g/mol
Exact Mass392.07
IUPAC NameS-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
SMILESCCCCCCCC(=O)S[C@H](COCCC)COP(=O)(Cl)Cl
InChIInChI=1S/C14H27Cl2O4PS/c1-3-5-6-7-8-9-14(17)22-13(11-19-10-4-2)12-20-21(15,16)18/h13H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyJSCPYHSVYPVMKX-CYBMUJFWSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135773561
S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
CID 10039891
S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
CID 10316045
2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10029440
1-dichlorophosphoryloxyoctadecane
CID 88757359
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
S-[(2R)-1-hexoxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (E)-pent-2-enethioate
CID 10451661
1-propoxypropan-2-yl nonanoate
CID 91699050
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
2-[[(2R)-2-acetylsulfanyl-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyliodanuidyl-trimethylazanium
CID 147056272

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate?
The IUPAC name of S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate (CID 10475655) is S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate.
What is the SMILES notation for S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate?
The canonical SMILES for S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate is CCCCCCCC(=O)S[C@H](COCCC)COP(=O)(Cl)Cl.
What is the InChIKey of S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate?
The InChIKey is JSCPYHSVYPVMKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27Cl2O4PS/c1-3-5-6-7-8-9-14(17)22-13(11-19-10-4-2)12-20-21(15,16)18/h13H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate?
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate has a molecular weight of 393.31 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate is sourced from PubChem (CID 10475655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).