ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate

C19H35F3O2S — CID 150327465

IUPACethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate
SMILESCCCCCCCCCCC(C)(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H35F3O2S/c1-4-6-7-8-9-10-11-12-14-18(3,17(23)24-5-2)25-16-13-15-19(20,21)22/h4-16H2,1-3H3
InChIKeyGOYHEBQYQAYVOT-UHFFFAOYSA-N
MW384.55 g/mol
LogP6.91
Rot. Bonds15

About ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate

ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate (PubChem CID 150327465) has the molecular formula C19H35F3O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate
PubChem CID150327465
Molecular FormulaC19H35F3O2S
Molecular Weight384.55 g/mol
Exact Mass384.23
IUPAC Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate
SMILESCCCCCCCCCCC(C)(SCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H35F3O2S/c1-4-6-7-8-9-10-11-12-14-18(3,17(23)24-5-2)25-16-13-15-19(20,21)22/h4-16H2,1-3H3
InChIKeyGOYHEBQYQAYVOT-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-(trifluoromethylsulfanyl)octanoate
CID 162411593
Methyl 8-(4,4,5,5-tetrafluoro-3-octylthiolan-2-yl)octanoate
CID 297779
Methyl 7-(10-fluorodecylsulfanyl)heptanoate
CID 85958223
Methyl 10-(7-fluoroheptylsulfanyl)decanoate
CID 85958225
Methyl 8-(9-fluorononylsulfanyl)octanoate
CID 101270806
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
Methyl 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)oct-7-ynoate
CID 59378473
2-Methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate
CID 87339643
Butyl 2-(6-fluoroheptylsulfanyl)heptanoate
CID 87339684
Butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87339751
2-Methylpropyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87339788
Tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate
CID 87339789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate?
The IUPAC name of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate (CID 150327465) is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate?
The canonical SMILES for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate is CCCCCCCCCCC(C)(SCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate?
The InChIKey is GOYHEBQYQAYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O2S/c1-4-6-7-8-9-10-11-12-14-18(3,17(23)24-5-2)25-16-13-15-19(20,21)22/h4-16H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate?
ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate has a molecular weight of 384.55 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate is sourced from PubChem (CID 150327465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).