tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate

C14H27FO2S — CID 87341082

IUPACtert-butyl 2-(3-fluoropropylsulfanyl)heptanoate
SMILESCCCCCC(SCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2S/c1-5-6-7-9-12(18-11-8-10-15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyAYWYTLQYTKBRBV-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.37
Rot. Bonds9

About tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate

tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate (PubChem CID 87341082) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoropropylsulfanyl)heptanoate
PubChem CID87341082
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Nametert-butyl 2-(3-fluoropropylsulfanyl)heptanoate
SMILESCCCCCC(SCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2S/c1-5-6-7-9-12(18-11-8-10-15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyAYWYTLQYTKBRBV-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.37
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

5-(Butylsulfanyl)-5-propyloxolan-2-one
CID 3078221
Butyl 2-(6-fluoroheptylsulfanyl)heptanoate
CID 87339684
Propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
Ethyl 2-(5-fluoroheptylsulfanyl)hexanoate
CID 87339773
Tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
CID 87339779
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87339784
2-Methylpropyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87339788
Tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate
CID 87339789
Methyl 2-(5-fluorohexylsulfanyl)heptanoate
CID 87339802
Methyl 2-(6-fluoroheptylsulfanyl)hexanoate
CID 87339819
Propyl 2-(4-fluorobutylsulfanyl)heptanoate
CID 87339846
2-Methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate
CID 87339892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate (CID 87341082) is tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate is CCCCCC(SCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate?
The InChIKey is AYWYTLQYTKBRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-5-6-7-9-12(18-11-8-10-15)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate?
tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate has a molecular weight of 278.43 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoropropylsulfanyl)heptanoate is sourced from PubChem (CID 87341082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).