(4-methylsulfanylphenyl) dipropyl phosphate

C13H21O4PS — CID 23717

IUPAC(4-methylsulfanylphenyl) dipropyl phosphate
SMILESCCCOP(=O)(OCCC)Oc1ccc(SC)cc1
InChIInChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyPWYIUEFFPNVCMW-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.75
Rot. Bonds9

About (4-methylsulfanylphenyl) dipropyl phosphate

(4-methylsulfanylphenyl) dipropyl phosphate (PubChem CID 23717) has the molecular formula C13H21O4PS and a molecular weight of 304.35 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) dipropyl phosphate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) dipropyl phosphate
PubChem CID23717
Molecular FormulaC13H21O4PS
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Name(4-methylsulfanylphenyl) dipropyl phosphate
SMILESCCCOP(=O)(OCCC)Oc1ccc(SC)cc1
InChIInChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyPWYIUEFFPNVCMW-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) dipropyl phosphate?
The IUPAC name of (4-methylsulfanylphenyl) dipropyl phosphate (CID 23717) is (4-methylsulfanylphenyl) dipropyl phosphate.
What is the SMILES notation for (4-methylsulfanylphenyl) dipropyl phosphate?
The canonical SMILES for (4-methylsulfanylphenyl) dipropyl phosphate is CCCOP(=O)(OCCC)Oc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) dipropyl phosphate?
The InChIKey is PWYIUEFFPNVCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of (4-methylsulfanylphenyl) dipropyl phosphate?
(4-methylsulfanylphenyl) dipropyl phosphate has a molecular weight of 304.35 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) dipropyl phosphate is sourced from PubChem (CID 23717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).