S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate

C9H15O5PS — CID 15264598

IUPACS-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate
SMILESCC(C)CSC(=O)C12COP(=O)(OC1)OC2
InChIInChI=1S/C9H15O5PS/c1-7(2)3-16-8(10)9-4-12-15(11,13-5-9)14-6-9/h7H,3-6H2,1-2H3
InChIKeyBTZKTYSCRIBXDX-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.07
Rot. Bonds3

About S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate

S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate (PubChem CID 15264598) has the molecular formula C9H15O5PS and a molecular weight of 266.25 g/mol. Its IUPAC name is S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate.

Molecular Properties

Compound NameS-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate
PubChem CID15264598
Molecular FormulaC9H15O5PS
Molecular Weight266.25 g/mol
Exact Mass266.04
IUPAC NameS-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate
SMILESCC(C)CSC(=O)C12COP(=O)(OC1)OC2
InChIInChI=1S/C9H15O5PS/c1-7(2)3-16-8(10)9-4-12-15(11,13-5-9)14-6-9/h7H,3-6H2,1-2H3
InChIKeyBTZKTYSCRIBXDX-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate with MolForge

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Related Compounds

potassium 2-methylpropylsulfanylmethanethioate
CID 23716794
methyl 2-methylpropylsulfanylformate
CID 178163148
S-methyl N-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N-methylcarbamothioate
CID 130456089
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate
CID 138749528
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617
2-methylpropylsulfanylmethanedithioic acid
CID 15919791
1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-N,N-bis[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]methanamine
CID 102064719
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(2-chloro-4-fluorophenoxy)propanoate
CID 90225587
5,5-dimethyl-2-(methylsulfanylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23415598
2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
CID 21149509
1-amino-3-(2-methylpropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654513
2-methylpropyl N,N-dimethylcarbamodithioate
CID 524154

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate?
The IUPAC name of S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate (CID 15264598) is S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate.
What is the SMILES notation for S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate?
The canonical SMILES for S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate is CC(C)CSC(=O)C12COP(=O)(OC1)OC2.
What is the InChIKey of S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate?
The InChIKey is BTZKTYSCRIBXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5PS/c1-7(2)3-16-8(10)9-4-12-15(11,13-5-9)14-6-9/h7H,3-6H2,1-2H3.
What are the key properties of S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate?
S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate has a molecular weight of 266.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate is sourced from PubChem (CID 15264598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).