tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate

C13H25O5PS — CID 144998262

IUPACtert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCOCP)CCS(=O)(=O)CC1
InChIInChI=1S/C13H25O5PS/c1-12(2,3)18-11(14)13(4-7-17-10-19)5-8-20(15,16)9-6-13/h4-10,19H2,1-3H3
InChIKeyPJXCOPDRJDCMQM-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.76
Rot. Bonds5

About tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate

tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate (PubChem CID 144998262) has the molecular formula C13H25O5PS and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate
PubChem CID144998262
Molecular FormulaC13H25O5PS
Molecular Weight324.38 g/mol
Exact Mass324.12
IUPAC Nametert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(CCOCP)CCS(=O)(=O)CC1
InChIInChI=1S/C13H25O5PS/c1-12(2,3)18-11(14)13(4-7-17-10-19)5-8-20(15,16)9-6-13/h4-10,19H2,1-3H3
InChIKeyPJXCOPDRJDCMQM-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
CID 130272215
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
CID 166525029
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
tert-butyl 1-(4-oxo-4-piperidin-1-ylbutyl)cyclohexane-1-carboxylate
CID 137487632
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
CID 121354058
1,1-dioxo-4-propylthiane-4-carboxamide
CID 118669204
tert-butyl (3R)-1-amino-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 97041552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate (CID 144998262) is tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate is CC(C)(C)OC(=O)C1(CCOCP)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate?
The InChIKey is PJXCOPDRJDCMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O5PS/c1-12(2,3)18-11(14)13(4-7-17-10-19)5-8-20(15,16)9-6-13/h4-10,19H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate?
tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate is sourced from PubChem (CID 144998262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).