1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane

C13H28OS — CID 155109854

IUPAC1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCCSC(C)(C)C
InChIInChI=1S/C13H28OS/c1-12(2,3)8-7-9-14-10-11-15-13(4,5)6/h7-11H2,1-6H3
InChIKeySNIAJLVFHQMKPM-UHFFFAOYSA-N
MW232.43 g/mol
LogP4.36
Rot. Bonds6

About 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane

1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane (PubChem CID 155109854) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane
PubChem CID155109854
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Name1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOCCSC(C)(C)C
InChIInChI=1S/C13H28OS/c1-12(2,3)8-7-9-14-10-11-15-13(4,5)6/h7-11H2,1-6H3
InChIKeySNIAJLVFHQMKPM-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 54.36
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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Related Compounds

1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
2-(2-tert-butylsulfanylethoxy)ethanamine
CID 103482631
2-(2-tert-butylsulfanylethoxy)ethanol
CID 10932017
2-[2-(2-methoxyethoxy)ethylsulfanyl]-2-methylpropane
CID 134353103
1-[3-(2,2-dimethylpropoxy)propoxy]-4,4-dimethylpentane
CID 131972641
3-(4,4-dimethylpentoxy)propoxysilane
CID 123352079
2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethanamine
CID 58409020
1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
CID 89088129
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4,4-dimethylpentane
CID 169283665
1-butoxy-5,5-dimethylhexane
CID 134574772
4,4-dimethyl-1-[2-(2-propan-2-yloxyethoxy)ethoxy]pentane
CID 176777068
1-(5,5-dimethylhexoxy)octadecane
CID 172523117

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane?
The IUPAC name of 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane (CID 155109854) is 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane.
What is the SMILES notation for 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane?
The canonical SMILES for 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane is CC(C)(C)CCCOCCSC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane?
The InChIKey is SNIAJLVFHQMKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS/c1-12(2,3)8-7-9-14-10-11-15-13(4,5)6/h7-11H2,1-6H3.
What are the key properties of 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane?
1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane has a molecular weight of 232.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane is sourced from PubChem (CID 155109854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).