dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H21O6PS2 — CID 134111693

IUPACdimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(SP(=S)(OC)OC)C(C2)C1C(=O)OC
InChIInChI=1S/C13H21O6PS2/c1-16-12(14)10-7-5-8(11(10)13(15)17-2)9(6-7)22-20(21,18-3)19-4/h7-11H,5-6H2,1-4H3
InChIKeyQSRYLRIXBFCPTR-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.22
Rot. Bonds6

About dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 134111693) has the molecular formula C13H21O6PS2 and a molecular weight of 368.41 g/mol. Its IUPAC name is dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID134111693
Molecular FormulaC13H21O6PS2
Molecular Weight368.41 g/mol
Exact Mass368.05
IUPAC Namedimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(SP(=S)(OC)OC)C(C2)C1C(=O)OC
InChIInChI=1S/C13H21O6PS2/c1-16-12(14)10-7-5-8(11(10)13(15)17-2)9(6-7)22-20(21,18-3)19-4/h7-11H,5-6H2,1-4H3
InChIKeyQSRYLRIXBFCPTR-UHFFFAOYSA-N
XLogP2.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 134111693) is dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(SP(=S)(OC)OC)C(C2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is QSRYLRIXBFCPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6PS2/c1-16-12(14)10-7-5-8(11(10)13(15)17-2)9(6-7)22-20(21,18-3)19-4/h7-11H,5-6H2,1-4H3.
What are the key properties of dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 368.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-dimethoxyphosphinothioylsulfanylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 134111693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).