1-(trifluoromethylsulfanyl)heptane

C8H15F3S — CID 12670658

IUPAC1-(trifluoromethylsulfanyl)heptane
SMILESCCCCCCCSC(F)(F)F
InChIInChI=1S/C8H15F3S/c1-2-3-4-5-6-7-12-8(9,10)11/h2-7H2,1H3
InChIKeyWJBFUNJOWMVGSS-UHFFFAOYSA-N
MW200.27 g/mol
LogP4.21
Rot. Bonds6

About 1-(trifluoromethylsulfanyl)heptane

1-(trifluoromethylsulfanyl)heptane (PubChem CID 12670658) has the molecular formula C8H15F3S and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)heptane.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)heptane
PubChem CID12670658
Molecular FormulaC8H15F3S
Molecular Weight200.27 g/mol
Exact Mass200.08
IUPAC Name1-(trifluoromethylsulfanyl)heptane
SMILESCCCCCCCSC(F)(F)F
InChIInChI=1S/C8H15F3S/c1-2-3-4-5-6-7-12-8(9,10)11/h2-7H2,1H3
InChIKeyWJBFUNJOWMVGSS-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(trifluoromethylsulfanyl)heptane?
The IUPAC name of 1-(trifluoromethylsulfanyl)heptane (CID 12670658) is 1-(trifluoromethylsulfanyl)heptane.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)heptane?
The canonical SMILES for 1-(trifluoromethylsulfanyl)heptane is CCCCCCCSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)heptane?
The InChIKey is WJBFUNJOWMVGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3S/c1-2-3-4-5-6-7-12-8(9,10)11/h2-7H2,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)heptane?
1-(trifluoromethylsulfanyl)heptane has a molecular weight of 200.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)heptane is sourced from PubChem (CID 12670658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).