benzylsulfanyl dipropan-2-yl phosphate

C13H21O4PS — CID 57006297

IUPACbenzylsulfanyl dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OSCc1ccccc1)OC(C)C
InChIInChI=1S/C13H21O4PS/c1-11(2)15-18(14,16-12(3)4)17-19-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyOZZFKKIYGDCROH-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.81
Rot. Bonds8

About benzylsulfanyl dipropan-2-yl phosphate

benzylsulfanyl dipropan-2-yl phosphate (PubChem CID 57006297) has the molecular formula C13H21O4PS and a molecular weight of 304.35 g/mol. Its IUPAC name is benzylsulfanyl dipropan-2-yl phosphate.

Molecular Properties

Compound Namebenzylsulfanyl dipropan-2-yl phosphate
PubChem CID57006297
Molecular FormulaC13H21O4PS
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Namebenzylsulfanyl dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OSCc1ccccc1)OC(C)C
InChIInChI=1S/C13H21O4PS/c1-11(2)15-18(14,16-12(3)4)17-19-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyOZZFKKIYGDCROH-UHFFFAOYSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
[methyl(propan-2-yloxy)phosphoryl]methylbenzene
CID 11769791
1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate
CID 101178571
diphenylphosphanyl dipropan-2-yl phosphate
CID 175161327
2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
CID 11223893
2-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]ethylbenzene
CID 14248167
N-[difluoromethyl(propan-2-yloxy)phosphoryl]-1-phenylmethanamine
CID 53392367
hydroperoxysulfanylmethylbenzene
CID 12561082
[tert-butyl(propan-2-yloxy)phosphoryl]benzene
CID 57270314
benzylsulfanyloxybenzene
CID 154119819
[propan-2-yl(propan-2-yloxy)phosphoryl]benzene
CID 21317872

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl dipropan-2-yl phosphate?
The IUPAC name of benzylsulfanyl dipropan-2-yl phosphate (CID 57006297) is benzylsulfanyl dipropan-2-yl phosphate.
What is the SMILES notation for benzylsulfanyl dipropan-2-yl phosphate?
The canonical SMILES for benzylsulfanyl dipropan-2-yl phosphate is CC(C)OP(=O)(OSCc1ccccc1)OC(C)C.
What is the InChIKey of benzylsulfanyl dipropan-2-yl phosphate?
The InChIKey is OZZFKKIYGDCROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4PS/c1-11(2)15-18(14,16-12(3)4)17-19-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of benzylsulfanyl dipropan-2-yl phosphate?
benzylsulfanyl dipropan-2-yl phosphate has a molecular weight of 304.35 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl dipropan-2-yl phosphate is sourced from PubChem (CID 57006297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).