[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate

C5H12O7P2S — CID 70680577

IUPAC[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CS
InChIInChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+
InChIKeyYSUKJHNOIKPIFM-GORDUTHDSA-N
MW278.16 g/mol
LogP1.09
Rot. Bonds6

About [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate

[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 70680577) has the molecular formula C5H12O7P2S and a molecular weight of 278.16 g/mol. Its IUPAC name is [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID70680577
Molecular FormulaC5H12O7P2S
Molecular Weight278.16 g/mol
Exact Mass277.98
IUPAC Name[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CS
InChIInChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+
InChIKeyYSUKJHNOIKPIFM-GORDUTHDSA-N
XLogP1.09
TPSA113.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate (CID 70680577) is [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CS.
What is the InChIKey of [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is YSUKJHNOIKPIFM-GORDUTHDSA-N. The full InChI is InChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+.
What are the key properties of [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 278.16 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 70680577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).