1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane

C17H33F3O3S — CID 143602664

IUPAC1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane
SMILESCCCC(OC)OCCCCCCCOCCCCSC(F)(F)F
InChIInChI=1S/C17H33F3O3S/c1-3-11-16(21-2)23-14-8-6-4-5-7-12-22-13-9-10-15-24-17(18,19)20/h16H,3-15H2,1-2H3
InChIKeySRNOUMHYBPQWSX-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.78
Rot. Bonds17

About 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane

1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane (PubChem CID 143602664) has the molecular formula C17H33F3O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane.

Molecular Properties

Compound Name1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane
PubChem CID143602664
Molecular FormulaC17H33F3O3S
Molecular Weight374.51 g/mol
Exact Mass374.21
IUPAC Name1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane
SMILESCCCC(OC)OCCCCCCCOCCCCSC(F)(F)F
InChIInChI=1S/C17H33F3O3S/c1-3-11-16(21-2)23-14-8-6-4-5-7-12-22-13-9-10-15-24-17(18,19)20/h16H,3-15H2,1-2H3
InChIKeySRNOUMHYBPQWSX-UHFFFAOYSA-N
XLogP5.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane?
The IUPAC name of 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane (CID 143602664) is 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane.
What is the SMILES notation for 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane?
The canonical SMILES for 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane is CCCC(OC)OCCCCCCCOCCCCSC(F)(F)F.
What is the InChIKey of 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane?
The InChIKey is SRNOUMHYBPQWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O3S/c1-3-11-16(21-2)23-14-8-6-4-5-7-12-22-13-9-10-15-24-17(18,19)20/h16H,3-15H2,1-2H3.
What are the key properties of 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane?
1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane has a molecular weight of 374.51 g/mol, XLogP of 5.78, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane is sourced from PubChem (CID 143602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).