ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate

C12H19O4PS — CID 166977725

IUPACethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate
SMILESCCOP(=O)(OCc1cccc(S)c1)OC(C)C
InChIInChI=1S/C12H19O4PS/c1-4-14-17(13,16-10(2)3)15-9-11-6-5-7-12(18)8-11/h5-8,10,18H,4,9H2,1-3H3
InChIKeyHDRZJOYSTRRQTN-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.06
Rot. Bonds7

About ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate

ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate (PubChem CID 166977725) has the molecular formula C12H19O4PS and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate.

Molecular Properties

Compound Nameethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate
PubChem CID166977725
Molecular FormulaC12H19O4PS
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Nameethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate
SMILESCCOP(=O)(OCc1cccc(S)c1)OC(C)C
InChIInChI=1S/C12H19O4PS/c1-4-14-17(13,16-10(2)3)15-9-11-6-5-7-12(18)8-11/h5-8,10,18H,4,9H2,1-3H3
InChIKeyHDRZJOYSTRRQTN-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3-fluorophenyl)methyl phosphate
CID 68974246
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
benzyl ethyl methyl phosphate
CID 152677778
(3,4-dichlorophenyl)methyl diethyl phosphate
CID 91622424
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
dibenzyl 1-[di(propan-2-yl)amino]ethyl phosphate
CID 174331135
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
(1-diethoxyphosphoryl-3-phenylpropyl) diethyl phosphate
CID 10454120
dibenzyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 59169038
(3,5-dimethoxyphenyl)methyl diethyl phosphate
CID 10828324
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871

Frequently Asked Questions

What is the IUPAC name of ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate?
The IUPAC name of ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate (CID 166977725) is ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate.
What is the SMILES notation for ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate?
The canonical SMILES for ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate is CCOP(=O)(OCc1cccc(S)c1)OC(C)C.
What is the InChIKey of ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate?
The InChIKey is HDRZJOYSTRRQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4PS/c1-4-14-17(13,16-10(2)3)15-9-11-6-5-7-12(18)8-11/h5-8,10,18H,4,9H2,1-3H3.
What are the key properties of ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate?
ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate has a molecular weight of 290.32 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propan-2-yl (3-sulfanylphenyl)methyl phosphate is sourced from PubChem (CID 166977725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).