tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate

C17H33FO2S — CID 87340962

IUPACtert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33FO2S/c1-6-8-12-15(16(19)20-17(3,4)5)21-13-9-11-14(18)10-7-2/h14-15H,6-13H2,1-5H3
InChIKeyFLXBCPYYFPKEQB-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.54
Rot. Bonds11

About tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate

tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate (PubChem CID 87340962) has the molecular formula C17H33FO2S and a molecular weight of 320.51 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
PubChem CID87340962
Molecular FormulaC17H33FO2S
Molecular Weight320.51 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33FO2S/c1-6-8-12-15(16(19)20-17(3,4)5)21-13-9-11-14(18)10-7-2/h14-15H,6-13H2,1-5H3
InChIKeyFLXBCPYYFPKEQB-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.51
LogP ≤ 55.54
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-fluoroheptylsulfanyl)heptanoate
CID 87340534
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87341752
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate?
The IUPAC name of tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate (CID 87340962) is tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate?
The canonical SMILES for tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate is CCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate?
The InChIKey is FLXBCPYYFPKEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2S/c1-6-8-12-15(16(19)20-17(3,4)5)21-13-9-11-14(18)10-7-2/h14-15H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate?
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate has a molecular weight of 320.51 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate is sourced from PubChem (CID 87340962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).