4-hexylsulfanylbutyl dihydrogen phosphate

C10H23O4PS — CID 142701984

IUPAC4-hexylsulfanylbutyl dihydrogen phosphate
SMILESCCCCCCSCCCCOP(=O)(O)O
InChIInChI=1S/C10H23O4PS/c1-2-3-4-6-9-16-10-7-5-8-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)
InChIKeyAPCVAPJAXYCZOD-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.19
Rot. Bonds11

About 4-hexylsulfanylbutyl dihydrogen phosphate

4-hexylsulfanylbutyl dihydrogen phosphate (PubChem CID 142701984) has the molecular formula C10H23O4PS and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-hexylsulfanylbutyl dihydrogen phosphate.

Molecular Properties

Compound Name4-hexylsulfanylbutyl dihydrogen phosphate
PubChem CID142701984
Molecular FormulaC10H23O4PS
Molecular Weight270.33 g/mol
Exact Mass270.11
IUPAC Name4-hexylsulfanylbutyl dihydrogen phosphate
SMILESCCCCCCSCCCCOP(=O)(O)O
InChIInChI=1S/C10H23O4PS/c1-2-3-4-6-9-16-10-7-5-8-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)
InChIKeyAPCVAPJAXYCZOD-UHFFFAOYSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.19
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'}

Analyze 4-hexylsulfanylbutyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
CID 170843971
CID 170843971
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanylbutyl dihydrogen phosphate?
The IUPAC name of 4-hexylsulfanylbutyl dihydrogen phosphate (CID 142701984) is 4-hexylsulfanylbutyl dihydrogen phosphate.
What is the SMILES notation for 4-hexylsulfanylbutyl dihydrogen phosphate?
The canonical SMILES for 4-hexylsulfanylbutyl dihydrogen phosphate is CCCCCCSCCCCOP(=O)(O)O.
What is the InChIKey of 4-hexylsulfanylbutyl dihydrogen phosphate?
The InChIKey is APCVAPJAXYCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23O4PS/c1-2-3-4-6-9-16-10-7-5-8-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13).
What are the key properties of 4-hexylsulfanylbutyl dihydrogen phosphate?
4-hexylsulfanylbutyl dihydrogen phosphate has a molecular weight of 270.33 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanylbutyl dihydrogen phosphate is sourced from PubChem (CID 142701984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).