tert-butyl 2-(5-fluoropentylsulfanyl)propanoate

C12H23FO2S — CID 87342324

IUPACtert-butyl 2-(5-fluoropentylsulfanyl)propanoate
SMILESCC(SCCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23FO2S/c1-10(11(14)15-12(2,3)4)16-9-7-5-6-8-13/h10H,5-9H2,1-4H3
InChIKeyHJCSOHVDHVYSDC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl 2-(5-fluoropentylsulfanyl)propanoate

tert-butyl 2-(5-fluoropentylsulfanyl)propanoate (PubChem CID 87342324) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is tert-butyl 2-(5-fluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluoropentylsulfanyl)propanoate
PubChem CID87342324
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Nametert-butyl 2-(5-fluoropentylsulfanyl)propanoate
SMILESCC(SCCCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23FO2S/c1-10(11(14)15-12(2,3)4)16-9-7-5-6-8-13/h10H,5-9H2,1-4H3
InChIKeyHJCSOHVDHVYSDC-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-fluoropentylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(5-fluoropentylsulfanyl)propanoate (CID 87342324) is tert-butyl 2-(5-fluoropentylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(5-fluoropentylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(5-fluoropentylsulfanyl)propanoate is CC(SCCCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-fluoropentylsulfanyl)propanoate?
The InChIKey is HJCSOHVDHVYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-10(11(14)15-12(2,3)4)16-9-7-5-6-8-13/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(5-fluoropentylsulfanyl)propanoate?
tert-butyl 2-(5-fluoropentylsulfanyl)propanoate has a molecular weight of 250.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-fluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87342324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).