tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate

C14H25F3O2S — CID 87341099

IUPACtert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
SMILESCCCCCC(SCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F3O2S/c1-5-6-7-8-11(12(18)19-13(2,3)4)20-10-9-14(15,16)17/h11H,5-10H2,1-4H3
InChIKeyGTJUGYWVLSPINV-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate

tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate (PubChem CID 87341099) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
PubChem CID87341099
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Nametert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
SMILESCCCCCC(SCCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F3O2S/c1-5-6-7-8-11(12(18)19-13(2,3)4)20-10-9-14(15,16)17/h11H,5-10H2,1-4H3
InChIKeyGTJUGYWVLSPINV-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.96
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

tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87341752
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate (CID 87341099) is tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate is CCCCCC(SCCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate?
The InChIKey is GTJUGYWVLSPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-5-6-7-8-11(12(18)19-13(2,3)4)20-10-9-14(15,16)17/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate?
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate has a molecular weight of 314.41 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate is sourced from PubChem (CID 87341099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).