tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate

C18H35FO2S — CID 87340534

IUPACtert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35FO2S/c1-6-8-9-13-16(17(20)21-18(3,4)5)22-14-10-12-15(19)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyOZVQENFNRONXAO-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.93
Rot. Bonds12

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

tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate (PubChem CID 87340534) has the molecular formula C18H35FO2S and a molecular weight of 334.54 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
PubChem CID87340534
Molecular FormulaC18H35FO2S
Molecular Weight334.54 g/mol
Exact Mass334.23
IUPAC Nametert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35FO2S/c1-6-8-9-13-16(17(20)21-18(3,4)5)22-14-10-12-15(19)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyOZVQENFNRONXAO-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.93
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)hexanoate
CID 87340962
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87341752
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate (CID 87340534) is tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCC(F)CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate?
The InChIKey is OZVQENFNRONXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO2S/c1-6-8-9-13-16(17(20)21-18(3,4)5)22-14-10-12-15(19)11-7-2/h15-16H,6-14H2,1-5H3.
What are the key properties of tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate?
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate has a molecular weight of 334.54 g/mol, XLogP of 5.93, 12 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)heptanoate is sourced from PubChem (CID 87340534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).