methyl 3-dimethoxyphosphinothioylsulfanylbutanoate

C7H15O4PS2 — CID 123905574

IUPACmethyl 3-dimethoxyphosphinothioylsulfanylbutanoate
SMILESCOC(=O)CC(C)SP(=S)(OC)OC
InChIInChI=1S/C7H15O4PS2/c1-6(5-7(8)9-2)14-12(13,10-3)11-4/h6H,5H2,1-4H3
InChIKeyKBGDMISDPGDZHB-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.19
Rot. Bonds6

About methyl 3-dimethoxyphosphinothioylsulfanylbutanoate

methyl 3-dimethoxyphosphinothioylsulfanylbutanoate (PubChem CID 123905574) has the molecular formula C7H15O4PS2 and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-dimethoxyphosphinothioylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-dimethoxyphosphinothioylsulfanylbutanoate
PubChem CID123905574
Molecular FormulaC7H15O4PS2
Molecular Weight258.30 g/mol
Exact Mass258.01
IUPAC Namemethyl 3-dimethoxyphosphinothioylsulfanylbutanoate
SMILESCOC(=O)CC(C)SP(=S)(OC)OC
InChIInChI=1S/C7H15O4PS2/c1-6(5-7(8)9-2)14-12(13,10-3)11-4/h6H,5H2,1-4H3
InChIKeyKBGDMISDPGDZHB-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
CID 66113734
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3,4-dimethylpentanoate
CID 554058
methyl 2-di(propan-2-yloxy)phosphinothioylsulfanylacetate
CID 101152507
1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87146600
1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
CID 58041701
methyl 3-(2-hydroxybutylsulfanyl)butanoate
CID 66114620
methyl 3-nonylsulfanylbutanoate
CID 66115524
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
CID 101468581
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
CID 159128366

Frequently Asked Questions

What is the IUPAC name of methyl 3-dimethoxyphosphinothioylsulfanylbutanoate?
The IUPAC name of methyl 3-dimethoxyphosphinothioylsulfanylbutanoate (CID 123905574) is methyl 3-dimethoxyphosphinothioylsulfanylbutanoate.
What is the SMILES notation for methyl 3-dimethoxyphosphinothioylsulfanylbutanoate?
The canonical SMILES for methyl 3-dimethoxyphosphinothioylsulfanylbutanoate is COC(=O)CC(C)SP(=S)(OC)OC.
What is the InChIKey of methyl 3-dimethoxyphosphinothioylsulfanylbutanoate?
The InChIKey is KBGDMISDPGDZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4PS2/c1-6(5-7(8)9-2)14-12(13,10-3)11-4/h6H,5H2,1-4H3.
What are the key properties of methyl 3-dimethoxyphosphinothioylsulfanylbutanoate?
methyl 3-dimethoxyphosphinothioylsulfanylbutanoate has a molecular weight of 258.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dimethoxyphosphinothioylsulfanylbutanoate is sourced from PubChem (CID 123905574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).