ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate

C10H15O2PS — CID 12705789

IUPACethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate
SMILESCCOC(=O)CP1(=S)C=C(C)C(C)=C1
InChIInChI=1S/C10H15O2PS/c1-4-12-10(11)7-13(14)5-8(2)9(3)6-13/h5-6H,4,7H2,1-3H3
InChIKeyLPFQVDUIIJDDBU-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.85
Rot. Bonds3

About ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate

ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate (PubChem CID 12705789) has the molecular formula C10H15O2PS and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate
PubChem CID12705789
Molecular FormulaC10H15O2PS
Molecular Weight230.27 g/mol
Exact Mass230.05
IUPAC Nameethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate
SMILESCCOC(=O)CP1(=S)C=C(C)C(C)=C1
InChIInChI=1S/C10H15O2PS/c1-4-12-10(11)7-13(14)5-8(2)9(3)6-13/h5-6H,4,7H2,1-3H3
InChIKeyLPFQVDUIIJDDBU-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-oxo-1,3,2lambda5-benzodioxaphosphol-2-yl)acetate
CID 15584654
ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
CID 174779178
(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
alumane;ethyl propanoate
CID 174257559
ethyl 2-aminoacetate
CID 45039361
diethyl propanedioate;ethane
CID 123991095
ethyl 2-[(2-ethoxy-2-oxoethyl)-trihydroxy-λ5-phosphanyl]acetate
CID 57217162
ethyl 3-[hydroxy(oxido)amino]propanoate
CID 163126069
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
ethyl propanoate;tin(2+);dichloride
CID 171374953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate (CID 12705789) is ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate is CCOC(=O)CP1(=S)C=C(C)C(C)=C1.
What is the InChIKey of ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate?
The InChIKey is LPFQVDUIIJDDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O2PS/c1-4-12-10(11)7-13(14)5-8(2)9(3)6-13/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate?
ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate has a molecular weight of 230.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethyl-1-sulfanylidene-1λ5-phosphol-1-yl)acetate is sourced from PubChem (CID 12705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).