methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate

C8H14ClO4PS — CID 54345193

IUPACmethyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate
SMILESCOCCP(=S)(Cl)OC(C)=CC(=O)OC
InChIInChI=1S/C8H14ClO4PS/c1-7(6-8(10)12-3)13-14(9,15)5-4-11-2/h6H,4-5H2,1-3H3
InChIKeyUBVISOBVNGNMLV-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate

methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate (PubChem CID 54345193) has the molecular formula C8H14ClO4PS and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate
PubChem CID54345193
Molecular FormulaC8H14ClO4PS
Molecular Weight272.69 g/mol
Exact Mass272.00
IUPAC Namemethyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate
SMILESCOCCP(=S)(Cl)OC(C)=CC(=O)OC
InChIInChI=1S/C8H14ClO4PS/c1-7(6-8(10)12-3)13-14(9,15)5-4-11-2/h6H,4-5H2,1-3H3
InChIKeyUBVISOBVNGNMLV-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate?
The IUPAC name of methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate (CID 54345193) is methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate.
What is the SMILES notation for methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate?
The canonical SMILES for methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate is COCCP(=S)(Cl)OC(C)=CC(=O)OC.
What is the InChIKey of methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate?
The InChIKey is UBVISOBVNGNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO4PS/c1-7(6-8(10)12-3)13-14(9,15)5-4-11-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate?
methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate has a molecular weight of 272.69 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloro(2-methoxyethyl)phosphinothioyl]oxybut-2-enoate is sourced from PubChem (CID 54345193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).