1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane

C22H43F3OS — CID 170688924

IUPAC1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
SMILESCC(C)OCCSCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C22H43F3OS/c1-21(2)26-18-20-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-20H2,1-2H3
InChIKeyYUPYKQUJMHLZOM-UHFFFAOYSA-N
MW412.65 g/mol
LogP8.56
Rot. Bonds20

About 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane

1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane (PubChem CID 170688924) has the molecular formula C22H43F3OS and a molecular weight of 412.65 g/mol. Its IUPAC name is 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane.

Molecular Properties

Compound Name1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
PubChem CID170688924
Molecular FormulaC22H43F3OS
Molecular Weight412.65 g/mol
Exact Mass412.30
IUPAC Name1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
SMILESCC(C)OCCSCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C22H43F3OS/c1-21(2)26-18-20-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-20H2,1-2H3
InChIKeyYUPYKQUJMHLZOM-UHFFFAOYSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]-(3,3,3-trifluoropropyl)silane
CID 170689056
2-[2-[2-(2-propan-2-yloxyethylsulfanyl)ethylsulfanyl]ethoxy]propane
CID 155415621
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335602
1-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170689262
dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
CID 170688805
(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 142012408
1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane
CID 170689103
1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
CID 59366551
12-(3-propan-2-yloxypropylsulfanyl)dodecylcyclohexane
CID 170688887
3-propan-2-yloxypropyl thiohypofluorite
CID 146245926
cyclohexyl-dimethyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
CID 170688763

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane?
The IUPAC name of 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane (CID 170688924) is 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane.
What is the SMILES notation for 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane?
The canonical SMILES for 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane is CC(C)OCCSCCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane?
The InChIKey is YUPYKQUJMHLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F3OS/c1-21(2)26-18-20-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(23,24)25/h21H,3-20H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane?
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane has a molecular weight of 412.65 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane is sourced from PubChem (CID 170688924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).