S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate

C7H15O6PS — CID 174830143

IUPACS-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(O)O
InChIInChI=1S/C7H15O6PS/c1-7(2,5-8)6(9)15-4-3-13-14(10,11)12/h8H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyJTAVGNAFTTZXPM-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.37
Rot. Bonds6

About S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate

S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 174830143) has the molecular formula C7H15O6PS and a molecular weight of 258.23 g/mol. Its IUPAC name is S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID174830143
Molecular FormulaC7H15O6PS
Molecular Weight258.23 g/mol
Exact Mass258.03
IUPAC NameS-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(O)O
InChIInChI=1S/C7H15O6PS/c1-7(2,5-8)6(9)15-4-3-13-14(10,11)12/h8H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyJTAVGNAFTTZXPM-UHFFFAOYSA-N
XLogP0.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606300
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
2-hydroxyethyl dihydrogen phosphate;phosphoric acid
CID 155226574
S-[2-[(cyclohexa-1,5-dien-1-ylmethylamino)-(4-oxaspiro[2.4]hept-5-en-5-ylmethoxy)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 143717429
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
CID 89371281
propyl dihydrogen phosphate;urea
CID 88818408
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118596032
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199

Frequently Asked Questions

What is the IUPAC name of S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate (CID 174830143) is S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(O)O.
What is the InChIKey of S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is JTAVGNAFTTZXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O6PS/c1-7(2,5-8)6(9)15-4-3-13-14(10,11)12/h8H,3-5H2,1-2H3,(H2,10,11,12).
What are the key properties of S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate?
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 258.23 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 174830143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).