S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate

C9H15Cl2O4PS2 — CID 10316045

IUPACS-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
SMILESCCC(=O)SCC(COP(=O)(Cl)Cl)SC(=O)CC
InChIInChI=1S/C9H15Cl2O4PS2/c1-3-8(12)17-6-7(18-9(13)4-2)5-15-16(10,11)14/h7H,3-6H2,1-2H3
InChIKeyVJMWIXVFQUEXBP-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.30
Rot. Bonds8

About S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate

S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate (PubChem CID 10316045) has the molecular formula C9H15Cl2O4PS2 and a molecular weight of 353.23 g/mol. Its IUPAC name is S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate.

Molecular Properties

Compound NameS-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
PubChem CID10316045
Molecular FormulaC9H15Cl2O4PS2
Molecular Weight353.23 g/mol
Exact Mass351.95
IUPAC NameS-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
SMILESCCC(=O)SCC(COP(=O)(Cl)Cl)SC(=O)CC
InChIInChI=1S/C9H15Cl2O4PS2/c1-3-8(12)17-6-7(18-9(13)4-2)5-15-16(10,11)14/h7H,3-6H2,1-2H3
InChIKeyVJMWIXVFQUEXBP-UHFFFAOYSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
CID 10000219
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
CID 10475655
S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
S-triacontan-13-yl propanethioate
CID 57225678
S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
CID 140806678
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
S-chloro propanethioate
CID 23617897
1-dichlorophosphoryloxyoctadecane
CID 88757359
methyl 8-hydroxy-6-propanoylsulfanyloctanoate
CID 154110353

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate?
The IUPAC name of S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate (CID 10316045) is S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate.
What is the SMILES notation for S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate?
The canonical SMILES for S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate is CCC(=O)SCC(COP(=O)(Cl)Cl)SC(=O)CC.
What is the InChIKey of S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate?
The InChIKey is VJMWIXVFQUEXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2O4PS2/c1-3-8(12)17-6-7(18-9(13)4-2)5-15-16(10,11)14/h7H,3-6H2,1-2H3.
What are the key properties of S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate?
S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate has a molecular weight of 353.23 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate is sourced from PubChem (CID 10316045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).