tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

C13H25FO2S — CID 87341122

IUPACtert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25FO2S/c1-10(2)9-11(17-8-6-7-14)12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyISUYOJZEOHGVJV-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate

tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87341122) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87341122
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25FO2S/c1-10(2)9-11(17-8-6-7-14)12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyISUYOJZEOHGVJV-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.84
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-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate (CID 87341122) is tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is ISUYOJZEOHGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-10(2)9-11(17-8-6-7-14)12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.84, 7 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)-4-methylpentanoate is sourced from PubChem (CID 87341122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).