O-(2-ethoxyethyl) decylsulfanylmethanethioate

C15H30O2S2 — CID 19827503

IUPACO-(2-ethoxyethyl) decylsulfanylmethanethioate
SMILESCCCCCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C15H30O2S2/c1-3-5-6-7-8-9-10-11-14-19-15(18)17-13-12-16-4-2/h3-14H2,1-2H3
InChIKeyDUKLIYHCMXDKHS-UHFFFAOYSA-N
MW306.54 g/mol
LogP5.20
Rot. Bonds13

About O-(2-ethoxyethyl) decylsulfanylmethanethioate

O-(2-ethoxyethyl) decylsulfanylmethanethioate (PubChem CID 19827503) has the molecular formula C15H30O2S2 and a molecular weight of 306.54 g/mol. Its IUPAC name is O-(2-ethoxyethyl) decylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethoxyethyl) decylsulfanylmethanethioate
PubChem CID19827503
Molecular FormulaC15H30O2S2
Molecular Weight306.54 g/mol
Exact Mass306.17
IUPAC NameO-(2-ethoxyethyl) decylsulfanylmethanethioate
SMILESCCCCCCCCCCSC(=S)OCCOCC
InChIInChI=1S/C15H30O2S2/c1-3-5-6-7-8-9-10-11-14-19-15(18)17-13-12-16-4-2/h3-14H2,1-2H3
InChIKeyDUKLIYHCMXDKHS-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-ethoxyethyl) decylsulfanylmethanethioate?
The IUPAC name of O-(2-ethoxyethyl) decylsulfanylmethanethioate (CID 19827503) is O-(2-ethoxyethyl) decylsulfanylmethanethioate.
What is the SMILES notation for O-(2-ethoxyethyl) decylsulfanylmethanethioate?
The canonical SMILES for O-(2-ethoxyethyl) decylsulfanylmethanethioate is CCCCCCCCCCSC(=S)OCCOCC.
What is the InChIKey of O-(2-ethoxyethyl) decylsulfanylmethanethioate?
The InChIKey is DUKLIYHCMXDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S2/c1-3-5-6-7-8-9-10-11-14-19-15(18)17-13-12-16-4-2/h3-14H2,1-2H3.
What are the key properties of O-(2-ethoxyethyl) decylsulfanylmethanethioate?
O-(2-ethoxyethyl) decylsulfanylmethanethioate has a molecular weight of 306.54 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethoxyethyl) decylsulfanylmethanethioate is sourced from PubChem (CID 19827503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).