1-butylsulfanyl-4-ethoxyhexane

C12H26OS — CID 18538278

IUPAC1-butylsulfanyl-4-ethoxyhexane
SMILESCCCCSCCCC(CC)OCC
InChIInChI=1S/C12H26OS/c1-4-7-10-14-11-8-9-12(5-2)13-6-3/h12H,4-11H2,1-3H3
InChIKeyCHDAVZJWCMVVEJ-UHFFFAOYSA-N
MW218.41 g/mol
LogP4.11
Rot. Bonds10

About 1-butylsulfanyl-4-ethoxyhexane

1-butylsulfanyl-4-ethoxyhexane (PubChem CID 18538278) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-butylsulfanyl-4-ethoxyhexane.

Molecular Properties

Compound Name1-butylsulfanyl-4-ethoxyhexane
PubChem CID18538278
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-butylsulfanyl-4-ethoxyhexane
SMILESCCCCSCCCC(CC)OCC
InChIInChI=1S/C12H26OS/c1-4-7-10-14-11-8-9-12(5-2)13-6-3/h12H,4-11H2,1-3H3
InChIKeyCHDAVZJWCMVVEJ-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-ethoxyhexane?
The IUPAC name of 1-butylsulfanyl-4-ethoxyhexane (CID 18538278) is 1-butylsulfanyl-4-ethoxyhexane.
What is the SMILES notation for 1-butylsulfanyl-4-ethoxyhexane?
The canonical SMILES for 1-butylsulfanyl-4-ethoxyhexane is CCCCSCCCC(CC)OCC.
What is the InChIKey of 1-butylsulfanyl-4-ethoxyhexane?
The InChIKey is CHDAVZJWCMVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-4-7-10-14-11-8-9-12(5-2)13-6-3/h12H,4-11H2,1-3H3.
What are the key properties of 1-butylsulfanyl-4-ethoxyhexane?
1-butylsulfanyl-4-ethoxyhexane has a molecular weight of 218.41 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-ethoxyhexane is sourced from PubChem (CID 18538278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).