S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate

C21H25O5PS2 — CID 142109399

IUPACS-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate
SMILESCCCP(=O)(OCCSC(=O)c1ccccc1)OCCSC(=O)c1ccccc1
InChIInChI=1S/C21H25O5PS2/c1-2-15-27(24,25-13-16-28-20(22)18-9-5-3-6-10-18)26-14-17-29-21(23)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3
InChIKeyMNNPBQQXVFGXEN-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.77
Rot. Bonds12

About S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate

S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate (PubChem CID 142109399) has the molecular formula C21H25O5PS2 and a molecular weight of 452.53 g/mol. Its IUPAC name is S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate
PubChem CID142109399
Molecular FormulaC21H25O5PS2
Molecular Weight452.53 g/mol
Exact Mass452.09
IUPAC NameS-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate
SMILESCCCP(=O)(OCCSC(=O)c1ccccc1)OCCSC(=O)c1ccccc1
InChIInChI=1S/C21H25O5PS2/c1-2-15-27(24,25-13-16-28-20(22)18-9-5-3-6-10-18)26-14-17-29-21(23)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3
InChIKeyMNNPBQQXVFGXEN-UHFFFAOYSA-N
XLogP5.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-decyl benzenecarbothioate
CID 11616108
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate
CID 71349045
[4-[(4-benzoylphenoxy)-propylphosphoryl]oxyphenyl]-phenylmethanone
CID 87136573
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-(2-methoxyethyl) 4-methoxybenzenecarbothioate
CID 121219372
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
3-[butyl(octoxy)phosphoryl]oxypropylbenzene
CID 91710244
S-ethoxy benzenecarbothioate
CID 24974062
dipropoxyphosphorylbenzene
CID 11736632
3-[bis(ethylamino)phosphoryloxy]-1-phenylpropan-1-one
CID 10085269

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate?
The IUPAC name of S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate (CID 142109399) is S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate is CCCP(=O)(OCCSC(=O)c1ccccc1)OCCSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate?
The InChIKey is MNNPBQQXVFGXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O5PS2/c1-2-15-27(24,25-13-16-28-20(22)18-9-5-3-6-10-18)26-14-17-29-21(23)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3.
What are the key properties of S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate?
S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate has a molecular weight of 452.53 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-benzoylsulfanylethoxy(propyl)phosphoryl]oxyethyl] benzenecarbothioate is sourced from PubChem (CID 142109399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).