1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane

C12H26OS — CID 88895003

IUPAC1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCSC(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)7-8-13-9-10-14-12(4,5)6/h7-10H2,1-6H3
InChIKeyYZEFXVRZSHCWJG-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.97
Rot. Bonds5

About 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane

1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane (PubChem CID 88895003) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane
PubChem CID88895003
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCSC(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)7-8-13-9-10-14-12(4,5)6/h7-10H2,1-6H3
InChIKeyYZEFXVRZSHCWJG-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.97
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-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane?
The IUPAC name of 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane (CID 88895003) is 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane.
What is the SMILES notation for 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane?
The canonical SMILES for 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane is CC(C)(C)CCOCCSC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane?
The InChIKey is YZEFXVRZSHCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-11(2,3)7-8-13-9-10-14-12(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane?
1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane has a molecular weight of 218.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethoxy)-3,3-dimethylbutane is sourced from PubChem (CID 88895003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).