1-(2,2-diethoxyethylsulfanyl)butane

C10H22O2S — CID 12726339

IUPAC1-(2,2-diethoxyethylsulfanyl)butane
SMILESCCCCSCC(OCC)OCC
InChIInChI=1S/C10H22O2S/c1-4-7-8-13-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3
InChIKeyZTCGFXJUBYOJAA-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.92
Rot. Bonds9

About 1-(2,2-diethoxyethylsulfanyl)butane

1-(2,2-diethoxyethylsulfanyl)butane (PubChem CID 12726339) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)butane.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)butane
PubChem CID12726339
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name1-(2,2-diethoxyethylsulfanyl)butane
SMILESCCCCSCC(OCC)OCC
InChIInChI=1S/C10H22O2S/c1-4-7-8-13-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3
InChIKeyZTCGFXJUBYOJAA-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethylsulfanyl)butane?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)butane (CID 12726339) is 1-(2,2-diethoxyethylsulfanyl)butane.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)butane?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)butane is CCCCSCC(OCC)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)butane?
The InChIKey is ZTCGFXJUBYOJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-4-7-8-13-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)butane?
1-(2,2-diethoxyethylsulfanyl)butane has a molecular weight of 206.35 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylsulfanyl)butane is sourced from PubChem (CID 12726339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).