1-[1-(1-butoxyethylsulfanyl)ethoxy]butane

C12H26O2S — CID 44721068

IUPAC1-[1-(1-butoxyethylsulfanyl)ethoxy]butane
SMILESCCCCOC(C)SC(C)OCCCC
InChIInChI=1S/C12H26O2S/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyMBWYBQMSWNANNW-UHFFFAOYSA-N
MW234.40 g/mol
LogP4.05
Rot. Bonds10

About 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane

1-[1-(1-butoxyethylsulfanyl)ethoxy]butane (PubChem CID 44721068) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane.

Molecular Properties

Compound Name1-[1-(1-butoxyethylsulfanyl)ethoxy]butane
PubChem CID44721068
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-[1-(1-butoxyethylsulfanyl)ethoxy]butane
SMILESCCCCOC(C)SC(C)OCCCC
InChIInChI=1S/C12H26O2S/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyMBWYBQMSWNANNW-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 54.05
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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Related Compounds

4-Methyl-2-propyl-1,3-oxathiane
CID 46195362
1,7-Dioxa-4,10-dithiacyclododecane
CID 520439
bis-(2-Ethoxyethyl) sulfide
CID 54290232
6-Oxa-3,9-dithiaundecane
CID 560429
1-(Butylsulfanyl)-2-ethoxyethane
CID 20272639
5,20-Dioxa-8,11,14,17-tetrathiatetracosane
CID 4093893
3,18-Dioxa-6,9,12,15-tetrathiaicosane
CID 5171446
1,7,13-Trioxa-4,10,16-trithiacyclooctadecane
CID 20134732
1-Ethoxy-4-methylsulfanylbutane
CID 54104261
Bis(2-propoxyethyl) sulfide
CID 58332404
Bis(2-butoxyethyl) sulfide
CID 86131233
1-Butoxy-2-butylmercaptoethane
CID 86145645

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane?
The IUPAC name of 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane (CID 44721068) is 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane.
What is the SMILES notation for 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane?
The canonical SMILES for 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane is CCCCOC(C)SC(C)OCCCC.
What is the InChIKey of 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane?
The InChIKey is MBWYBQMSWNANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-5-7-9-13-11(3)15-12(4)14-10-8-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane?
1-[1-(1-butoxyethylsulfanyl)ethoxy]butane has a molecular weight of 234.40 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-butoxyethylsulfanyl)ethoxy]butane is sourced from PubChem (CID 44721068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).