1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane

C16H34O2S2 — CID 89088129

IUPAC1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCSSCCOCCC(C)(C)C
InChIInChI=1S/C16H34O2S2/c1-15(2,3)7-9-17-11-13-19-20-14-12-18-10-8-16(4,5)6/h7-14H2,1-6H3
InChIKeyCQIRWJHSVWRKSC-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.27
Rot. Bonds11

About 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane

1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane (PubChem CID 89088129) has the molecular formula C16H34O2S2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane.

Molecular Properties

Compound Name1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
PubChem CID89088129
Molecular FormulaC16H34O2S2
Molecular Weight322.58 g/mol
Exact Mass322.20
IUPAC Name1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCSSCCOCCC(C)(C)C
InChIInChI=1S/C16H34O2S2/c1-15(2,3)7-9-17-11-13-19-20-14-12-18-10-8-16(4,5)6/h7-14H2,1-6H3
InChIKeyCQIRWJHSVWRKSC-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane?
The IUPAC name of 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane (CID 89088129) is 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane.
What is the SMILES notation for 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane?
The canonical SMILES for 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane is CC(C)(C)CCOCCSSCCOCCC(C)(C)C.
What is the InChIKey of 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane?
The InChIKey is CQIRWJHSVWRKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S2/c1-15(2,3)7-9-17-11-13-19-20-14-12-18-10-8-16(4,5)6/h7-14H2,1-6H3.
What are the key properties of 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane?
1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane has a molecular weight of 322.58 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,3-dimethylbutoxy)ethyldisulfanyl]ethoxy]-3,3-dimethylbutane is sourced from PubChem (CID 89088129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).