(5R)-5-(trifluoromethylsulfanyl)pentadecane

C16H31F3S — CID 132524326

IUPAC(5R)-5-(trifluoromethylsulfanyl)pentadecane
SMILESCCCCCCCCCC[C@@H](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/t15-/m1/s1
InChIKeyQROIHXPBXJEWHG-OAHLLOKOSA-N
MW312.49 g/mol
LogP7.33
Rot. Bonds13

About (5R)-5-(trifluoromethylsulfanyl)pentadecane

(5R)-5-(trifluoromethylsulfanyl)pentadecane (PubChem CID 132524326) has the molecular formula C16H31F3S and a molecular weight of 312.49 g/mol. Its IUPAC name is (5R)-5-(trifluoromethylsulfanyl)pentadecane.

Molecular Properties

Compound Name(5R)-5-(trifluoromethylsulfanyl)pentadecane
PubChem CID132524326
Molecular FormulaC16H31F3S
Molecular Weight312.49 g/mol
Exact Mass312.21
IUPAC Name(5R)-5-(trifluoromethylsulfanyl)pentadecane
SMILESCCCCCCCCCC[C@@H](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/t15-/m1/s1
InChIKeyQROIHXPBXJEWHG-OAHLLOKOSA-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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Related Compounds

(4S)-4-(trifluoromethylsulfanyl)tetradec-1-ene
CID 132524330
1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
N-tert-butyl-4-(trifluoromethylsulfanyl)octane-1-sulfonamide
CID 166442899
1-chloro-1-(trifluoromethylsulfanyl)pentane
CID 174757819
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
3-nonan-3-ylsulfanylnonane
CID 54313022
6-butylsulfanyldodecane
CID 137401964
7-(disulfanyl)tetracosane
CID 175109513
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(trifluoromethylsulfanyl)pentadecane?
The IUPAC name of (5R)-5-(trifluoromethylsulfanyl)pentadecane (CID 132524326) is (5R)-5-(trifluoromethylsulfanyl)pentadecane.
What is the SMILES notation for (5R)-5-(trifluoromethylsulfanyl)pentadecane?
The canonical SMILES for (5R)-5-(trifluoromethylsulfanyl)pentadecane is CCCCCCCCCC[C@@H](CCCC)SC(F)(F)F.
What is the InChIKey of (5R)-5-(trifluoromethylsulfanyl)pentadecane?
The InChIKey is QROIHXPBXJEWHG-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of (5R)-5-(trifluoromethylsulfanyl)pentadecane?
(5R)-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 (5R)-5-(trifluoromethylsulfanyl)pentadecane is sourced from PubChem (CID 132524326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).