dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate

C9H15O7PS — CID 23416438

IUPACdimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(=S)C(C(=O)OC)=P(OC)(OC)OC
InChIInChI=1S/C9H15O7PS/c1-12-8(10)6(7(18)9(11)13-2)17(14-3,15-4)16-5/h1-5H3
InChIKeyOVCPVHHWVWIOBD-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.58
Rot. Bonds6

About dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate

dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate (PubChem CID 23416438) has the molecular formula C9H15O7PS and a molecular weight of 298.25 g/mol. Its IUPAC name is dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate
PubChem CID23416438
Molecular FormulaC9H15O7PS
Molecular Weight298.25 g/mol
Exact Mass298.03
IUPAC Namedimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(=S)C(C(=O)OC)=P(OC)(OC)OC
InChIInChI=1S/C9H15O7PS/c1-12-8(10)6(7(18)9(11)13-2)17(14-3,15-4)16-5/h1-5H3
InChIKeyOVCPVHHWVWIOBD-UHFFFAOYSA-N
XLogP0.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate (CID 23416438) is dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate is COC(=O)C(=S)C(C(=O)OC)=P(OC)(OC)OC.
What is the InChIKey of dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate?
The InChIKey is OVCPVHHWVWIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O7PS/c1-12-8(10)6(7(18)9(11)13-2)17(14-3,15-4)16-5/h1-5H3.
What are the key properties of dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate?
dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate has a molecular weight of 298.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-sulfanylidene-3-(trimethoxy-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 23416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).