O-(2,2-diethoxyethyl) butylsulfanylmethanethioate

C11H22O3S2 — CID 19827508

IUPACO-(2,2-diethoxyethyl) butylsulfanylmethanethioate
SMILESCCCCSC(=S)OCC(OCC)OCC
InChIInChI=1S/C11H22O3S2/c1-4-7-8-16-11(15)14-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3
InChIKeyGNPXNIBFHOXSOY-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.22
Rot. Bonds9

About O-(2,2-diethoxyethyl) butylsulfanylmethanethioate

O-(2,2-diethoxyethyl) butylsulfanylmethanethioate (PubChem CID 19827508) has the molecular formula C11H22O3S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is O-(2,2-diethoxyethyl) butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2,2-diethoxyethyl) butylsulfanylmethanethioate
PubChem CID19827508
Molecular FormulaC11H22O3S2
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC NameO-(2,2-diethoxyethyl) butylsulfanylmethanethioate
SMILESCCCCSC(=S)OCC(OCC)OCC
InChIInChI=1S/C11H22O3S2/c1-4-7-8-16-11(15)14-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3
InChIKeyGNPXNIBFHOXSOY-UHFFFAOYSA-N
XLogP3.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2,2-diethoxyethyl) butylsulfanylmethanethioate?
The IUPAC name of O-(2,2-diethoxyethyl) butylsulfanylmethanethioate (CID 19827508) is O-(2,2-diethoxyethyl) butylsulfanylmethanethioate.
What is the SMILES notation for O-(2,2-diethoxyethyl) butylsulfanylmethanethioate?
The canonical SMILES for O-(2,2-diethoxyethyl) butylsulfanylmethanethioate is CCCCSC(=S)OCC(OCC)OCC.
What is the InChIKey of O-(2,2-diethoxyethyl) butylsulfanylmethanethioate?
The InChIKey is GNPXNIBFHOXSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S2/c1-4-7-8-16-11(15)14-9-10(12-5-2)13-6-3/h10H,4-9H2,1-3H3.
What are the key properties of O-(2,2-diethoxyethyl) butylsulfanylmethanethioate?
O-(2,2-diethoxyethyl) butylsulfanylmethanethioate has a molecular weight of 266.43 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-diethoxyethyl) butylsulfanylmethanethioate is sourced from PubChem (CID 19827508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).