S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate

C18H27O5PS — CID 158333036

IUPACS-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate
SMILESCCOP(C)(=O)OCCCCCC(=O)c1ccc(C)cc1SC(C)=O
InChIInChI=1S/C18H27O5PS/c1-5-22-24(4,21)23-12-8-6-7-9-17(20)16-11-10-14(2)13-18(16)25-15(3)19/h10-11,13H,5-9,12H2,1-4H3
InChIKeyASZDRSCPCNWDNR-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.25
Rot. Bonds11

About S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate

S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate (PubChem CID 158333036) has the molecular formula C18H27O5PS and a molecular weight of 386.45 g/mol. Its IUPAC name is S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate
PubChem CID158333036
Molecular FormulaC18H27O5PS
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC NameS-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate
SMILESCCOP(C)(=O)OCCCCCC(=O)c1ccc(C)cc1SC(C)=O
InChIInChI=1S/C18H27O5PS/c1-5-22-24(4,21)23-12-8-6-7-9-17(20)16-11-10-14(2)13-18(16)25-15(3)19/h10-11,13H,5-9,12H2,1-4H3
InChIKeyASZDRSCPCNWDNR-UHFFFAOYSA-N
XLogP5.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
CID 161103622
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate
CID 90249485
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate?
The IUPAC name of S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate (CID 158333036) is S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate?
The canonical SMILES for S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate is CCOP(C)(=O)OCCCCCC(=O)c1ccc(C)cc1SC(C)=O.
What is the InChIKey of S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate?
The InChIKey is ASZDRSCPCNWDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O5PS/c1-5-22-24(4,21)23-12-8-6-7-9-17(20)16-11-10-14(2)13-18(16)25-15(3)19/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate?
S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate has a molecular weight of 386.45 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[ethoxy(methyl)phosphoryl]oxyhexanoyl]-5-methylphenyl] ethanethioate is sourced from PubChem (CID 158333036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).