1-(1-butoxy-3-methylsulfanylpropoxy)butane

C12H26O2S — CID 23340014

IUPAC1-(1-butoxy-3-methylsulfanylpropoxy)butane
SMILESCCCCOC(CCSC)OCCCC
InChIInChI=1S/C12H26O2S/c1-4-6-9-13-12(8-11-15-3)14-10-7-5-2/h12H,4-11H2,1-3H3
InChIKeyAFUJPNLBPRBOAO-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.70
Rot. Bonds11

About 1-(1-butoxy-3-methylsulfanylpropoxy)butane

1-(1-butoxy-3-methylsulfanylpropoxy)butane (PubChem CID 23340014) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-(1-butoxy-3-methylsulfanylpropoxy)butane.

Molecular Properties

Compound Name1-(1-butoxy-3-methylsulfanylpropoxy)butane
PubChem CID23340014
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-(1-butoxy-3-methylsulfanylpropoxy)butane
SMILESCCCCOC(CCSC)OCCCC
InChIInChI=1S/C12H26O2S/c1-4-6-9-13-12(8-11-15-3)14-10-7-5-2/h12H,4-11H2,1-3H3
InChIKeyAFUJPNLBPRBOAO-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.70
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-(1-butoxy-3-methylsulfanylpropoxy)butane?
The IUPAC name of 1-(1-butoxy-3-methylsulfanylpropoxy)butane (CID 23340014) is 1-(1-butoxy-3-methylsulfanylpropoxy)butane.
What is the SMILES notation for 1-(1-butoxy-3-methylsulfanylpropoxy)butane?
The canonical SMILES for 1-(1-butoxy-3-methylsulfanylpropoxy)butane is CCCCOC(CCSC)OCCCC.
What is the InChIKey of 1-(1-butoxy-3-methylsulfanylpropoxy)butane?
The InChIKey is AFUJPNLBPRBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-4-6-9-13-12(8-11-15-3)14-10-7-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 1-(1-butoxy-3-methylsulfanylpropoxy)butane?
1-(1-butoxy-3-methylsulfanylpropoxy)butane has a molecular weight of 234.40 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxy-3-methylsulfanylpropoxy)butane is sourced from PubChem (CID 23340014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).