O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate

C20H30O2S2 — CID 102520292

IUPACO-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate
SMILESC=CCCCC(CCCCCOCc1ccccc1)OC(=S)SC
InChIInChI=1S/C20H30O2S2/c1-3-4-7-14-19(22-20(23)24-2)15-10-6-11-16-21-17-18-12-8-5-9-13-18/h3,5,8-9,12-13,19H,1,4,6-7,10-11,14-17H2,2H3
InChIKeyYYAGRBJAADTKAO-UHFFFAOYSA-N
MW366.59 g/mol
LogP6.15
Rot. Bonds13

About O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate

O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate (PubChem CID 102520292) has the molecular formula C20H30O2S2 and a molecular weight of 366.59 g/mol. Its IUPAC name is O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate
PubChem CID102520292
Molecular FormulaC20H30O2S2
Molecular Weight366.59 g/mol
Exact Mass366.17
IUPAC NameO-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate
SMILESC=CCCCC(CCCCCOCc1ccccc1)OC(=S)SC
InChIInChI=1S/C20H30O2S2/c1-3-4-7-14-19(22-20(23)24-2)15-10-6-11-16-21-17-18-12-8-5-9-13-18/h3,5,8-9,12-13,19H,1,4,6-7,10-11,14-17H2,2H3
InChIKeyYYAGRBJAADTKAO-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate?
The IUPAC name of O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate (CID 102520292) is O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate?
The canonical SMILES for O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate is C=CCCCC(CCCCCOCc1ccccc1)OC(=S)SC.
What is the InChIKey of O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate?
The InChIKey is YYAGRBJAADTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S2/c1-3-4-7-14-19(22-20(23)24-2)15-10-6-11-16-21-17-18-12-8-5-9-13-18/h3,5,8-9,12-13,19H,1,4,6-7,10-11,14-17H2,2H3.
What are the key properties of O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate?
O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate has a molecular weight of 366.59 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate is sourced from PubChem (CID 102520292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).