O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate

C14H26O2S2 — CID 19006196

IUPACO-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
SMILESCCCCCCCCC(SC(=S)OCC)C(C)=O
InChIInChI=1S/C14H26O2S2/c1-4-6-7-8-9-10-11-13(12(3)15)18-14(17)16-5-2/h13H,4-11H2,1-3H3
InChIKeyKVYOCLCCRMVIJW-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.75
Rot. Bonds10

About O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate

O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate (PubChem CID 19006196) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
PubChem CID19006196
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC NameO-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
SMILESCCCCCCCCC(SC(=S)OCC)C(C)=O
InChIInChI=1S/C14H26O2S2/c1-4-6-7-8-9-10-11-13(12(3)15)18-14(17)16-5-2/h13H,4-11H2,1-3H3
InChIKeyKVYOCLCCRMVIJW-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.75
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate (CID 19006196) is O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate is CCCCCCCCC(SC(=S)OCC)C(C)=O.
What is the InChIKey of O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate?
The InChIKey is KVYOCLCCRMVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-4-6-7-8-9-10-11-13(12(3)15)18-14(17)16-5-2/h13H,4-11H2,1-3H3.
What are the key properties of O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate?
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate has a molecular weight of 290.49 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate is sourced from PubChem (CID 19006196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).