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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Related Compounds

1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620
1-[2-(2-fluoroethoxy)ethoxy]-3,3-dimethylbutane
CID 58160227
3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 153436884
1-(3,3-dimethylbutoxy)-2-methylpropan-2-amine
CID 64537370
1-(2-tert-butylsulfanylethoxy)-4,4-dimethylpentane
CID 155109854
1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 102414986
2,2-dimethylpentane;3,3-dimethyl-1-propoxybutane;3,3-dimethyl-1-(2-propoxyethoxy)butane
CID 161233705
1-[2-[3-(2,2-dimethylpropoxy)propoxy]ethoxy]-3,3-dimethylbutane
CID 176614157
N-[2-(3,3-dimethylbutoxy)ethyl]-N,2-dimethylpropan-2-amine
CID 164724475
1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane
CID 66234059
3,3-dimethyl-1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butane
CID 167646530

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).