5-(trifluoromethylsulfanyl)pentadecane

C16H31F3S — CID 138974576

IUPAC5-(trifluoromethylsulfanyl)pentadecane
SMILESCCCCCCCCCCC(CCCC)SC(F)(F)F
InChIInChI=1S/C16H31F3S/c1-3-5-7-8-9-10-11-12-14-15(13-6-4-2)20-16(17,18)19/h15H,3-14H2,1-2H3
InChIKeyQROIHXPBXJEWHG-UHFFFAOYSA-N
MW312.49 g/mol
LogP7.33
Rot. Bonds13

About 5-(trifluoromethylsulfanyl)pentadecane

5-(trifluoromethylsulfanyl)pentadecane (PubChem CID 138974576) has the molecular formula C16H31F3S and a molecular weight of 312.49 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)pentadecane.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)pentadecane
PubChem CID138974576
Molecular FormulaC16H31F3S
Molecular Weight312.49 g/mol
Exact Mass312.21
IUPAC Name5-(trifluoromethylsulfanyl)pentadecane
SMILESCCCCCCCCCCC(CCCC)SC(F)(F)F
InChIInChI=1S/C16H31F3S/c1-3-5-7-8-9-10-11-12-14-15(13-6-4-2)20-16(17,18)19/h15H,3-14H2,1-2H3
InChIKeyQROIHXPBXJEWHG-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 57.33
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 5-(trifluoromethylsulfanyl)pentadecane?
The IUPAC name of 5-(trifluoromethylsulfanyl)pentadecane (CID 138974576) is 5-(trifluoromethylsulfanyl)pentadecane.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)pentadecane?
The canonical SMILES for 5-(trifluoromethylsulfanyl)pentadecane is CCCCCCCCCCC(CCCC)SC(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfanyl)pentadecane?
The InChIKey is QROIHXPBXJEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3S/c1-3-5-7-8-9-10-11-12-14-15(13-6-4-2)20-16(17,18)19/h15H,3-14H2,1-2H3.
What are the key properties of 5-(trifluoromethylsulfanyl)pentadecane?
5-(trifluoromethylsulfanyl)pentadecane has a molecular weight of 312.49 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)pentadecane is sourced from PubChem (CID 138974576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).