Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

Name: Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₇FO₃S — CID 134832635

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

SMILESCC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C

InChIInChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3

InChIKeyMDCREFPSTLDMFC-UHFFFAOYSA-N

MW284.35 g/mol

LogP3.38

Rot. Bonds4

About Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (PubChem CID 134832635) has the molecular formula C₁₄H₁₇FO₃S and a molecular weight of 284.35 g/mol. Its IUPAC name is tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Name	Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
PubChem CID	134832635
Molecular Formula	C₁₄H₁₇FO₃S
Molecular Weight	284.35 g/mol
Exact Mass	284.09
IUPAC Name	tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
SMILES	CC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C
InChI	InChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKey	MDCREFPSTLDMFC-UHFFFAOYSA-N
XLogP	3.38
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.35
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?

The IUPAC name of Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (CID 134832635) is tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.

What is the SMILES notation for Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?

The canonical SMILES for Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is CC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?

The InChIKey is MDCREFPSTLDMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3.

What are the key properties of Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?

Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate has a molecular weight of 284.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 134832635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 134832635 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.