4-methylsulfanylbutyl dihydrogen phosphate

C5H13O4PS — CID 91209105

IUPAC4-methylsulfanylbutyl dihydrogen phosphate
SMILESCSCCCCOP(=O)(O)O
InChIInChI=1S/C5H13O4PS/c1-11-5-3-2-4-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)
InChIKeyYQFPGJLBXXFQMW-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.24
Rot. Bonds6

About 4-methylsulfanylbutyl dihydrogen phosphate

4-methylsulfanylbutyl dihydrogen phosphate (PubChem CID 91209105) has the molecular formula C5H13O4PS and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-methylsulfanylbutyl dihydrogen phosphate.

Molecular Properties

Compound Name4-methylsulfanylbutyl dihydrogen phosphate
PubChem CID91209105
Molecular FormulaC5H13O4PS
Molecular Weight200.20 g/mol
Exact Mass200.03
IUPAC Name4-methylsulfanylbutyl dihydrogen phosphate
SMILESCSCCCCOP(=O)(O)O
InChIInChI=1S/C5H13O4PS/c1-11-5-3-2-4-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)
InChIKeyYQFPGJLBXXFQMW-UHFFFAOYSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutyl dihydrogen phosphate?
The IUPAC name of 4-methylsulfanylbutyl dihydrogen phosphate (CID 91209105) is 4-methylsulfanylbutyl dihydrogen phosphate.
What is the SMILES notation for 4-methylsulfanylbutyl dihydrogen phosphate?
The canonical SMILES for 4-methylsulfanylbutyl dihydrogen phosphate is CSCCCCOP(=O)(O)O.
What is the InChIKey of 4-methylsulfanylbutyl dihydrogen phosphate?
The InChIKey is YQFPGJLBXXFQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O4PS/c1-11-5-3-2-4-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8).
What are the key properties of 4-methylsulfanylbutyl dihydrogen phosphate?
4-methylsulfanylbutyl dihydrogen phosphate has a molecular weight of 200.20 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutyl dihydrogen phosphate is sourced from PubChem (CID 91209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).