O-(2-butoxyethyl) butylsulfanylmethanethioate

C11H22O2S2 — CID 19827505

IUPACO-(2-butoxyethyl) butylsulfanylmethanethioate
SMILESCCCCOCCOC(=S)SCCCC
InChIInChI=1S/C11H22O2S2/c1-3-5-7-12-8-9-13-11(14)15-10-6-4-2/h3-10H2,1-2H3
InChIKeyHAJLLWIQOPZVCW-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.64
Rot. Bonds9

About O-(2-butoxyethyl) butylsulfanylmethanethioate

O-(2-butoxyethyl) butylsulfanylmethanethioate (PubChem CID 19827505) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is O-(2-butoxyethyl) butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-butoxyethyl) butylsulfanylmethanethioate
PubChem CID19827505
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameO-(2-butoxyethyl) butylsulfanylmethanethioate
SMILESCCCCOCCOC(=S)SCCCC
InChIInChI=1S/C11H22O2S2/c1-3-5-7-12-8-9-13-11(14)15-10-6-4-2/h3-10H2,1-2H3
InChIKeyHAJLLWIQOPZVCW-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.64
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-butoxyethyl) butylsulfanylmethanethioate?
The IUPAC name of O-(2-butoxyethyl) butylsulfanylmethanethioate (CID 19827505) is O-(2-butoxyethyl) butylsulfanylmethanethioate.
What is the SMILES notation for O-(2-butoxyethyl) butylsulfanylmethanethioate?
The canonical SMILES for O-(2-butoxyethyl) butylsulfanylmethanethioate is CCCCOCCOC(=S)SCCCC.
What is the InChIKey of O-(2-butoxyethyl) butylsulfanylmethanethioate?
The InChIKey is HAJLLWIQOPZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-3-5-7-12-8-9-13-11(14)15-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of O-(2-butoxyethyl) butylsulfanylmethanethioate?
O-(2-butoxyethyl) butylsulfanylmethanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-butoxyethyl) butylsulfanylmethanethioate is sourced from PubChem (CID 19827505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).